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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
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aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
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61,
92,
93,
94,
96,
101,
111,
112,
112,
113,
116,
117,
117,
120,
121,
124,
129,
129,
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133,
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136,
141,
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165,
169,
174,
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190,
190,
195,
196,
199,
206,
207,
208,
209,
210,
211,
212,
213,
215,
216,
228,
229,
231,
232
},
aid2 {
123,
124,
95,
98,
105,
246,
103,
119,
117,
123,
273,
279,
124,
130,
127,
12,
134,
141,
142,
136,
140,
137,
139,
139,
153,
154,
143,
322,
177,
178,
161,
161,
171,
332,
172,
334,
170,
344,
24,
195,
196,
28,
373,
375,
210,
211,
212,
213,
200,
200,
382,
400,
40,
233,
234,
228,
229,
231,
232,
230,
223,
236,
236,
237,
237
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 806, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 56
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 48
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 40
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371F07FFE007000000000000000000000000001600000003060
C183000000005801F400001E04100800000D3CE5DE06BECEF2C99200A80335F75C008280203122
2008D9A1BE6C980A76FEC2D1B394700866F611D8D807BFDFE28EA0000000000200004000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-[(1R,4S,7R,13S,16S,19S,22S,25R,28S,34S,37R,46S,49S,52S,5
5S,58R,64S,67S,70R,73S,76S,82S,85R,88S,91S,94S)-19,94-bis(4-aminobutyl)-37-(2-
amino-2-oxo-ethyl)-52,73-dibenzyl-64-(2-carboxyethyl)-55-(carboxymethyl)-34,46
,82,91-tetrakis[(1R)-1-hydroxyethyl]-4,67-bis(hydroxymethyl)-28,88-bis[(4-hydr
oxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-22,76-diisobutyl-49-[(1S)-1-methylp
ropyl]-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74
,77,80,83,86,89,92,95,98-tritriacontaoxo-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,
15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,
93,96,99-tritriacontazatetracyclo[56.41.4.47,70.425,85]hendecahectan-13-yl]pro
panoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-[(1R,4S,7R,13S,16S,19S,22S,25R,28S,34S,37R,46S,49S,52S,5
5S,58R,64S,67S,70R,73S,76S,82S,85R,88S,91S,94S)-19,94-bis(4-aminobutyl)-37-(2-
amino-2-oxoethyl)-49-[(2S)-butan-2-yl]-64-(2-carboxyethyl)-55-(carboxymethyl)-
34,46,82,91-tetrakis[(1R)-1-hydroxyethyl]-4,67-bis(hydroxymethyl)-28,88-bis[(4
-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-22,76-bis(2-methylpropyl)-2,5,
8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,8
6,89,92,95,98-tritriacontaoxo-52,73-bis(phenylmethyl)-1a,2a,5a,6a,9a,10a-hexat
hia-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78
,81,84,87,90,93,96,99-tritriacontazatetracyclo[56.41.4.47,70.425,85]hendecahec
tan-13-yl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-[(1R,4S,7R,13S,16S,19
S,22S,25R,28S,34S,37R,46S,49<
I>S,52S,55S,58R,64S,67S,70R,73S,76S,82S,85R,88S,91S,94S)-19,9
4-bis(4-aminobutyl)-37-(2-amino-2-oxoethyl)-52,73-dibenzyl-49-[(2S)-but
an-2-yl]-64-(2-carboxyethyl)-55-(carboxymethyl)-34,46,82,91-tetrakis[(1R)-1-hydroxyethyl]-4,67-bis(hydroxymethyl)-28,88-bis[(4-hydroxyphenyl)methyl]-
16-(1H-indol-3-ylmethyl)-22,76-bis(2-methylpropyl)-2,5,8,11,14,17,20,23
,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tr
itriacontaoxo-1a,2a,5a,6a,9a,10a-hex
athia-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,
78,81,84,87,90,93,96,99-tritriacontazatetracyclo[56.41.4.47,70.425,85]hendecahectan-13-yl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-[(1R,4S,7R,13S,16S,19S,22S,25R,28S,34S,37R,46S,49S,52S,5
5S,58R,64S,67S,70R,73S,76S,82S,85R,88S,91S,94S)-19,94-bis(4-aminobutyl)-37-(2-
amino-2-oxoethyl)-52,73-dibenzyl-49-[(2S)-butan-2-yl]-64-(2-carboxyethyl)-55-(
carboxymethyl)-34,46,82,91-tetrakis[(1R)-1-hydroxyethyl]-4,67-bis(hydroxymethy
l)-28,88-bis[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-22,76-bis(2-met
hylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,7
1,74,77,80,83,86,89,92,95,98-tritriacontaoxo-1a,2a,5a,6a,9a,10a-hexathia-3,6,9
,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87
,90,93,96,99-tritriacontazatetracyclo[56.41.4.47,70.425,85]hendecahectan-13-yl
]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-[(1R,4S,7R,13S,16S,19S,22S,25R,28S,34S,37R,46S,49S,52S,5
5S,58R,64S,67S,70R,73S,76S,82S,85R,88S,91S,94S)-19,94-bis(4-azanylbutyl)-37-(2
-azanyl-2-oxidanylidene-ethyl)-49-[(2S)-butan-2-yl]-4,67-bis(hydroxymethyl)-55
-(2-hydroxy-2-oxoethyl)-64-(3-hydroxy-3-oxopropyl)-28,88-bis[(4-hydroxyphenyl)
methyl]-16-(1H-indol-3-ylmethyl)-22,76-bis(2-methylpropyl)-34,46,82,91-tetraki
s[(1R)-1-oxidanylethyl]-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,
59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontakis(oxidanylidene)-52,73
-bis(phenylmethyl)-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,27,30,33,3
6,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontaz
atetracyclo[56.41.4.47,70.425,85]hendecahectan-13-yl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-[(1R,4S,7R,13S,16S,19S,22S,25R,28S,34S,37R,46S,49S,52S,5
5S,58R,64S,67S,70R,73S,76S,82S,85R,88S,91S,94S)-19,94-bis(4-aminobutyl)-37-(2-
amino-2-keto-ethyl)-52,73-dibenzyl-64-(2-carboxyethyl)-55-(carboxymethyl)-28,8
8-bis(4-hydroxybenzyl)-34,46,82,91-tetrakis[(1R)-1-hydroxyethyl]-16-(1H-indol-
3-ylmethyl)-22,76-diisobutyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,5
3,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaketo-4,67-dimethylo
l-49-[(1S)-1-methylpropyl]-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,27
,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritr
iacontazatetracyclo[56.41.4.47,70.425,85]hendecahectan-13-yl]propionic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C149H211N37O48S6/c1-11-73(6)119-145(230)173-95(49
-79-26-16-13-17-27-79)135(220)172-99(54-118(207)208)137(222)177-102-65-235-237
-67-104-141(226)176-101(64-188)139(224)178-103-66-236-238-69-106(180-140(225)1
00(63-187)175-132(217)90(41-43-117(205)206)162-111(198)59-159-128(102)213)143(
228)169-94(48-78-24-14-12-15-25-78)134(219)166-91(46-71(2)3)125(210)157-61-114
(201)184-121(75(8)190)147(232)181-107(144(229)170-96(51-81-34-38-84(194)39-35-
81)138(223)186-123(77(10)192)148(233)165-87(30-20-22-44-150)124(209)156-60-112
(199)163-104)70-240-239-68-105(179-133(218)92(47-72(4)5)167-130(215)88(31-21-2
3-45-151)164-136(221)97(52-82-55-153-86-29-19-18-28-85(82)86)171-131(216)89(40
-42-116(203)204)161-110(197)58-160-129(103)214)142(227)168-93(50-80-32-36-83(1
93)37-33-80)126(211)158-62-115(202)183-120(74(7)189)146(231)174-98(53-108(152)
195)127(212)155-56-109(196)154-57-113(200)182-122(76(9)191)149(234)185-119/h12
-19,24-29,32-39,55,71-77,87-107,119-123,153,187-194H,11,20-23,30-31,40-54,56-7
0,150-151H2,1-10H3,(H2,152,195)(H,154,196)(H,155,212)(H,156,209)(H,157,210)(H,
158,211)(H,159,213)(H,160,214)(H,161,197)(H,162,198)(H,163,199)(H,164,221)(H,1
65,233)(H,166,219)(H,167,215)(H,168,227)(H,169,228)(H,170,229)(H,171,216)(H,17
2,220)(H,173,230)(H,174,231)(H,175,217)(H,176,226)(H,177,222)(H,178,224)(H,179
,218)(H,180,225)(H,181,232)(H,182,200)(H,183,202)(H,184,201)(H,185,234)(H,186,
223)(H,203,204)(H,205,206)(H,207,208)/t73-,74+,75+,76+,77+,87-,88-,89-,90-,91-
,92-,93-,94-,95-,96-,97-,98+,99-,100-,101-,102-,103-,104-,105-,106-,107-,119-,
120-,121-,122-,123-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IXNJUPHEHRRQGX-DWDQKXESSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -104, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "3479.3565035"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C149H211N37O48S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "3480.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC4CSSC
C(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(
C(=O)NCC(=O)NCC(=O)NC(C(=O)N1)C(C)O)CC(=O)N)C(C)O)CC5=CC=C(C=C5)O)NC(=O)C(NC(=
O)C(NC(=O)C(NC(=O)C(NC(=O)CNC4=O)CCC(=O)O)CC6=CNC7=CC=CC=C76)CCCCN)CC(C)C)C(=O
)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N3)CCCCN)C(C)O)CC8=CC=C(C=C8)O)C(C)O)CC(C)C)CC
9=CC=CC=C9)NC(=O)C(NC(=O)C(NC(=O)CNC2=O)CCC(=O)O)CO)CO)CC(=O)O)CC1=CC=CC=C1"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C
@H]3C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C
@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N
CC(=O)NCC(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC(=O)N)[C@@H](C)O)CC5=CC=C(C=C5)O)NC(=
O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC4=O)CCC(=O)O)CC6=CNC7
=CC=CC=C76)CCCCN)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N3)CCC
CN)[C@@H](C)O)CC8=CC=C(C=C8)O)[C@@H](C)O)CC(C)C)CC9=CC=CC=C9)NC(=O)[C@@H](NC(=
O)[C@@H](NC(=O)CNC2=O)CCC(=O)O)CO)CO)CC(=O)O)CC1=CC=CC=C1"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 15, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "3478.3531487"
}
},
count {
heavy-atom 240,
atom-chiral 31,
atom-chiral-def 31,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}