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tetrahedral {
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tetrahedral {
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tetrahedral {
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value binary '00000371F07FFE007000000000000000000000000001600000003060
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value sval "3-[(1R,4S,7R,13S,16S,22S,25R,28S,34S,37S,46S,49S,52S,55S,5
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52,73-tribenzyl-55-(carboxymethyl)-34,46,67,82,91-pentakis[(1R)-1-hydroxyethyl
]-4-(hydroxymethyl)-16,28,88-tris[(4-hydroxyphenyl)methyl]-76-isobutyl-49-[(1S
)-1-methylpropyl]-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,
62,65,68,71,74,77,80,83,86,89,92,98-tritriacontaoxo-4a,5a,8a,9a,12a,13a-hexath
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78,81,84,87,90,93,99-tritriacontazapentacyclo[56.44.4.47,70.425,85.093,97]tetr
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value sval "3-[(1R,4S,7R,13S,16S,22S,25R,28S,34S,37S,46S,49S,52S,55S,5
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7,80,83,86,89,92,98-tritriacontaoxo-22,52,73-tris(phenylmethyl)-4a,5a,8a,9a,12
a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,
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software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(1R,4S,7R,13S,16S,22
S,25R,28S,34S,37S,46S,49S,52<
I>S,55S,58R,64S,67S,70R,73S,76S,82S,85R,88S,91S,97S)-13,37-bis(2-ami
no-2-oxoethyl)-22,52,73-tribenzyl-49-[(2S)-butan-2-yl]-55-(carboxymethy
l)-34,46,67,82,91-pentakis[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-16,28
,88-tris[(4-hydroxyphenyl)methyl]-76-(2-methylpropyl)-1a,2,5,8,11,14,17
,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98
-tritriacontaoxo-4a,5a,8a,9a,12a,13a
-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,6
3,66,69,72,75,78,81,84,87,90,93,99-tritriacontazapentacyclo[56.44.4.47,70
.425,85.093,97]tetradecahectan-64-yl]propanoic 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,4S,7R,13S,16S,22S,25R,28S,34S,37S,46S,49S,52S,55S,5
8R,64S,67S,70R,73S,76S,82S,85R,88S,91S,97S)-13,37-bis(2-amino-2-oxoethyl)-22,5
2,73-tribenzyl-49-[(2S)-butan-2-yl]-55-(carboxymethyl)-34,46,67,82,91-pentakis
[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-16,28,88-tris[(4-hydroxyphenyl)methyl]
-76-(2-methylpropyl)-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,
59,62,65,68,71,74,77,80,83,86,89,92,98-tritriacontaoxo-4a,5a,8a,9a,12a,13a-hex
athia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,
75,78,81,84,87,90,93,99-tritriacontazapentacyclo[56.44.4.47,70.425,85.093,97]t
etradecahectan-64-yl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(1R,4S,7R,13S,16S,22S,25R,28S,34S,37S,46S,49S,52S,55S,5
8R,64S,67S,70R,73S,76S,82S,85R,88S,91S,97S)-13,37-bis(2-azanyl-2-oxidanylidene
-ethyl)-49-[(2S)-butan-2-yl]-4-(hydroxymethyl)-55-(2-hydroxy-2-oxoethyl)-16,28
,88-tris[(4-hydroxyphenyl)methyl]-76-(2-methylpropyl)-34,46,67,82,91-pentakis[
(1R)-1-oxidanylethyl]-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56
,59,62,65,68,71,74,77,80,83,86,89,92,98-tritriacontakis(oxidanylidene)-22,52,7
3-tris(phenylmethyl)-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,3
0,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-tritriacon
tazapentacyclo[56.44.4.47,70.425,85.093,97]tetradecahectan-64-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,4S,7R,13S,16S,22S,25R,28S,34S,37S,46S,49S,52S,55S,5
8R,64S,67S,70R,73S,76S,82S,85R,88S,91S,97S)-13,37-bis(2-amino-2-keto-ethyl)-22
,52,73-tribenzyl-55-(carboxymethyl)-16,28,88-tris(4-hydroxybenzyl)-34,46,67,82
,91-pentakis[(1R)-1-hydroxyethyl]-76-isobutyl-1a,2,5,8,11,14,17,20,23,26,29,32
,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98-tritriacontake
to-4-methylol-49-[(1S)-1-methylpropyl]-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,1
2,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,9
0,93,99-tritriacontazapentacyclo[56.44.4.47,70.425,85.093,97]tetradecahectan-6
4-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/C145H195N35O48S6/c1-10-69(4)115-140(223)166-90(46
-77-25-18-13-19-26-77)130(213)165-94(52-114(202)203)132(215)169-96-62-229-231-
64-98-135(218)168-95(61-181)134(217)170-97-63-230-233-67-101(173-143(226)119(7
3(8)185)178-127(210)84(40-41-113(200)201)156-106(193)55-153-125(96)208)137(220
)163-89(45-76-23-16-12-17-24-76)129(212)160-85(43-68(2)3)121(204)151-59-111(19
8)176-117(71(6)183)142(225)172-100(138(221)164-91(49-80-32-38-83(189)39-33-80)
133(216)179-120(74(9)186)145(228)180-42-20-27-102(180)139(222)155-58-109(196)1
59-98)66-234-232-65-99(171-128(211)88(44-75-21-14-11-15-22-75)157-107(194)56-1
50-122(205)86(47-78-28-34-81(187)35-29-78)161-131(214)93(51-104(147)191)158-10
8(195)57-154-126(97)209)136(219)162-87(48-79-30-36-82(188)37-31-79)123(206)152
-60-112(199)175-116(70(5)182)141(224)167-92(50-103(146)190)124(207)149-53-105(
192)148-54-110(197)174-118(72(7)184)144(227)177-115/h11-19,21-26,28-39,68-74,8
4-102,115-120,181-189H,10,20,27,40-67H2,1-9H3,(H2,146,190)(H2,147,191)(H,148,1
92)(H,149,207)(H,150,205)(H,151,204)(H,152,206)(H,153,208)(H,154,209)(H,155,22
2)(H,156,193)(H,157,194)(H,158,195)(H,159,196)(H,160,212)(H,161,214)(H,162,219
)(H,163,220)(H,164,221)(H,165,213)(H,166,223)(H,167,224)(H,168,218)(H,169,215)
(H,170,217)(H,171,211)(H,172,225)(H,173,226)(H,174,197)(H,175,199)(H,176,198)(
H,177,227)(H,178,210)(H,179,216)(H,200,201)(H,202,203)/t69-,70+,71+,72+,73+,74
+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,10
2-,115-,116-,117-,118-,119-,120-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VHTJWGJOMAUUJU-VFSQODMXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -62, 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 "3387.2251550"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C145H195N35O48S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3388.7"
},
{
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)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)CNC(=O)C(NC(=O)C(NC(=O)CNC4=O)CC(=O)N)CC6=CC=C(C=C6)O)CC7=CC=CC=C7)C(=O)NC(C
(=O)NC(C(=O)N8CCCC8C(=O)NCC(=O)N3)C(C)O)CC9=CC=C(C=C9)O)C(C)O)CC(C)C)CC1=CC=CC
=C1)NC(=O)C(NC(=O)C(NC(=O)CNC2=O)CCC(=O)O)C(C)O)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 "2021.05.07"
},
value sval "CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]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)NC
C(=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)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC4=O)CC(=O)N)CC6=CC=C(C=C6)O)
CC7=CC=CC=C7)C(=O)N[C@H](C(=O)N[C@H](C(=O)N8CCC[C@H]8C(=O)NCC(=O)N3)[C@@H](C)O
)CC9=CC=C(C=C9)O)[C@@H](C)O)CC(C)C)CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=
O)CNC2=O)CCC(=O)O)[C@@H](C)O)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 "2021.05.07"
},
value fval { 145, 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 "3386.2218001"
}
},
count {
heavy-atom 234,
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
}
}
}