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tetrahedral {
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top 85,
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parity clockwise,
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tetrahedral {
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parity counterclockwise,
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tetrahedral {
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tetrahedral {
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top 93,
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parity counterclockwise,
type tetrahedral
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tetrahedral {
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type tetrahedral
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tetrahedral {
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parity clockwise,
type tetrahedral
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tetrahedral {
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type 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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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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tetrahedral {
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tetrahedral {
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top 208,
bottom 207,
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}
}
}
}
},
charge 0,
props {
{
urn {
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{
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},
value fval { 698, 10, 1 }
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value binary '00000371F07FFE00700000000000000000000000000162C000003060
00000000000000014000001E04100800000D3CE5D806B20E83C00200880221D218000200002020
000888818E08880A763E82D13394700026F611989807BDDFA28E20000000000000004000000000
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},
{
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name "Allowed",
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version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(1R,7R,13S,16S,19S,22S,25S,28S,31R,34S,40S,43S,46S,49R,
52S,55S,58S,61R,64S,70S,76S,79S,82R,85S,88S,91S,94S)-88-(4-aminobutyl)-76,91-b
is(2-amino-2-oxo-ethyl)-43-benzyl-22,28-bis[(1R)-1-hydroxyethyl]-52,94-bis(hyd
roxymethyl)-79-[(4-hydroxyphenyl)methyl]-13,16-diisobutyl-46,85-diisopropyl-19
,58-dimethyl-25,40,70-tris[(1S)-1-methylpropyl]-3,6,9,12,15,18,21,24,27,30,33,
39,42,45,48,51,54,57,60,63,69,72,75,78,81,84,87,90,93,96-triacontaoxo-2a,3a,6a
,7a,98,99-hexathia-2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,62,68
,71,74,77,80,83,86,89,92,95-triacontazahexacyclo[47.47.4.47,61.431,82.034,38.0
64,68]octahectan-55-yl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(1R,7R,13S,16S,19S,22S,25S,28S,31R,34S,40S,43S,46S,49R,
52S,55S,58S,61R,64S,70S,76S,79S,82R,85S,88S,91S,94S)-88-(4-aminobutyl)-76,91-b
is(2-amino-2-oxoethyl)-25,40,70-tris[(2S)-butan-2-yl]-22,28-bis[(1R)-1-hydroxy
ethyl]-52,94-bis(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-19,58-dimethyl-13
,16-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,
63,69,72,75,78,81,84,87,90,93,96-triacontaoxo-43-(phenylmethyl)-46,85-di(propa
n-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,5
0,53,56,59,62,68,71,74,77,80,83,86,89,92,95-triacontazahexacyclo[47.47.4.47,61
.431,82.034,38.064,68]octahectan-55-yl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(1R,7R,13S,16S,19S,2
2S,25S,28S,31R,34S,40S,43S,46
S,49R,52S,55S,58S,61R,64S,70<
I>S,76S,79S,82R,85S,88S,91S,94S)-88-(4-aminobutyl)-76,91-bis(2-amino-2-oxoethyl)-43-benzyl-25,40,70-tri
s[(2S)-butan-2-yl]-22,28-bis[(1R)-1-hydroxyethyl]-52,94-bis(hydr
oxymethyl)-79-[(4-hydroxyphenyl)methyl]-19,58-dimethyl-13,16-bis(2-methylpropy
l)-3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,63,69,72,75,78,81,84,
87,90,93,96-triacontaoxo-46,85-di(propan-2-yl)-2a,3a,6a,7
a,98,99-hexathia-2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,
62,68,71,74,77,80,83,86,89,92,95-triacontazahexacyclo[47.47.4.47,61
.431,82.034,38.064,68]octahectan-55-yl]propan
oic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(1R,7R,13S,16S,19S,22S,25S,28S,31R,34S,40S,43S,46S,49R,
52S,55S,58S,61R,64S,70S,76S,79S,82R,85S,88S,91S,94S)-88-(4-aminobutyl)-76,91-b
is(2-amino-2-oxoethyl)-43-benzyl-25,40,70-tris[(2S)-butan-2-yl]-22,28-bis[(1R)
-1-hydroxyethyl]-52,94-bis(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-19,58-d
imethyl-13,16-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51
,54,57,60,63,69,72,75,78,81,84,87,90,93,96-triacontaoxo-46,85-di(propan-2-yl)-
2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,
59,62,68,71,74,77,80,83,86,89,92,95-triacontazahexacyclo[47.47.4.47,61.431,82.
034,38.064,68]octahectan-55-yl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
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software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(1R,7R,13S,16S,19S,22S,25S,28S,31R,34S,40S,43S,46S,49R,
52S,55S,58S,61R,64S,70S,76S,79S,82R,85S,88S,91S,94S)-88-(4-azanylbutyl)-76,91-
bis(2-azanyl-2-oxidanylidene-ethyl)-25,40,70-tris[(2S)-butan-2-yl]-52,94-bis(h
ydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-19,58-dimethyl-13,16-bis(2-methylpr
opyl)-22,28-bis[(1R)-1-oxidanylethyl]-3,6,9,12,15,18,21,24,27,30,33,39,42,45,4
8,51,54,57,60,63,69,72,75,78,81,84,87,90,93,96-triacontakis(oxidanylidene)-43-
(phenylmethyl)-46,85-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,17
,20,23,26,29,32,38,41,44,47,50,53,56,59,62,68,71,74,77,80,83,86,89,92,95-triac
ontazahexacyclo[47.47.4.47,61.431,82.034,38.064,68]octahectan-55-yl]propanoic
acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(1R,7R,13S,16S,19S,22S,25S,28S,31R,34S,40S,43S,46S,49R,
52S,55S,58S,61R,64S,70S,76S,79S,82R,85S,88S,91S,94S)-88-(4-aminobutyl)-76,91-b
is(2-amino-2-keto-ethyl)-43-benzyl-79-(4-hydroxybenzyl)-22,28-bis[(1R)-1-hydro
xyethyl]-13,16-diisobutyl-46,85-diisopropyl-3,6,9,12,15,18,21,24,27,30,33,39,4
2,45,48,51,54,57,60,63,69,72,75,78,81,84,87,90,93,96-triacontaketo-19,58-dimet
hyl-52,94-dimethylol-25,40,70-tris[(1S)-1-methylpropyl]-2a,3a,6a,7a,98,99-hexa
thia-2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,62,68,71,74,77,80,8
3,86,89,92,95-triacontazahexacyclo[47.47.4.47,61.431,82.034,38.064,68]octahect
an-55-yl]propionic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C131H203N33O39S6/c1-19-64(12)100-127(199)162-103(
69(17)167)128(200)139-68(16)106(178)144-77(44-61(6)7)112(184)145-76(43-60(4)5)
107(179)135-49-94(172)140-84-54-204-206-56-86-118(190)138-67(15)105(177)142-75
(38-39-97(175)176)110(182)150-83(53-166)117(189)152-88-58-208-205-55-85(141-95
(173)50-137-109(84)181)119(191)151-82(52-165)116(188)148-81(48-93(134)171)114(
186)143-74(31-25-26-40-132)111(183)157-99(63(10)11)126(198)155-87(120(192)146-
78(46-72-34-36-73(169)37-35-72)113(185)147-80(47-92(133)170)108(180)136-51-96(
174)156-101(65(13)20-2)130(202)163-41-27-32-90(163)123(195)153-86)57-207-209-5
9-89(122(194)161-104(70(18)168)129(201)159-100)154-124(196)91-33-28-42-164(91)
131(203)102(66(14)21-3)160-115(187)79(45-71-29-23-22-24-30-71)149-125(197)98(6
2(8)9)158-121(88)193/h22-24,29-30,34-37,60-70,74-91,98-104,165-169H,19-21,25-2
8,31-33,38-59,132H2,1-18H3,(H2,133,170)(H2,134,171)(H,135,179)(H,136,180)(H,13
7,181)(H,138,190)(H,139,200)(H,140,172)(H,141,173)(H,142,177)(H,143,186)(H,144
,178)(H,145,184)(H,146,192)(H,147,185)(H,148,188)(H,149,197)(H,150,182)(H,151,
191)(H,152,189)(H,153,195)(H,154,196)(H,155,198)(H,156,174)(H,157,183)(H,158,1
93)(H,159,201)(H,160,187)(H,161,194)(H,162,199)(H,175,176)/t64-,65-,66-,67-,68
-,69+,70+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,
91-,98-,99-,100-,101-,102-,103-,104-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MXEFWJATUFZLFN-YUOFNFQFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -49, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3055.3273756"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C131H203N33O39S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3056.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC2CSS
CC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)
NC(CSSCC(C(=O)NC(C(=O)N1)C(C)O)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C
)CC6=CC=CC=C6)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N7CCCC7C(=O)N3)C(C)CC
)CC(=O)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)CO)NC(=O)CNC2=O)CO)CCC(=O)O)C)CC(
C)C)CC(C)C)C)C(C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N
[C@H](C(=O)NCC(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[
C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C
SSC[C@@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[
C@@H](NC(=O)[C@@H](NC4=O)C(C)C)CC6=CC=CC=C6)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@H
](C(=O)NCC(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)N3)[C@@H](C)CC)CC(=O)N)CC8=CC=C(C=C8
)O)C(C)C)CCCCN)CC(=O)N)CO)NC(=O)CNC2=O)CO)CCC(=O)O)C)CC(C)C)CC(C)C)C)[C@@H](C)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 126, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3054.3240208"
}
},
count {
heavy-atom 209,
atom-chiral 32,
atom-chiral-def 32,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}