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id {
id cid 49799159
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}
},
stereo {
tetrahedral {
center 73,
above 42,
top 74,
bottom 80,
below 201,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 77,
above 43,
top 79,
bottom 78,
below 208,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 79,
above 77,
top 82,
bottom 81,
below 209,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 85,
above 45,
top 87,
bottom 83,
below 220,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 91,
above 47,
top 95,
bottom 90,
below 227,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 92,
above 46,
top 96,
bottom 99,
below 228,
parity clockwise,
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value binary '00000371F07FFE007000000000000000000000000001600000003060
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},
value sval "3-[(1R,7S,13S,16S,19R,25S,28S,31S,34S,37S,40S,46R,49S,52S,
58R,61S,64S,67R,70S,73S,76S,79S,82R,85S)-73,79-bis(4-aminobutyl)-58-(2-amino-2
-oxo-ethyl)-16,28,61-tribenzyl-37,76,85-tris(hydroxymethyl)-64-[(4-hydroxyphen
yl)methyl]-25-isobutyl-31,70-diisopropyl-49-methyl-13,52-bis[(1S)-1-methylprop
yl]-3,6,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,8
1,84,87-octacosaoxo-89,90,93,94,97,98-hexathia-2,5,11,14,17,20,23,26,29,32,35,
38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86-octacosazapentacyclo[44.41.
4.419,67.434,82.07,11]nonanonacontan-40-yl]propanoic acid"
},
{
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source "OpenEye Scientific Software",
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value sval "3-[(1R,7S,13S,16S,19R,25S,28S,31S,34S,37S,40S,46R,49S,52S,
58R,61S,64S,67R,70S,73S,76S,79S,82R,85S)-73,79-bis(4-aminobutyl)-58-(2-amino-2
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oxyphenyl)methyl]-49-methyl-25-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,36
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phenylmethyl)-31,70-di(propan-2-yl)-89,90,93,94,97,98-hexathia-2,5,11,14,17,20
,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86-octacosazap
entacyclo[44.41.4.419,67.434,82.07,11]nonanonacontan-40-yl]propanoic acid"
},
{
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label "IUPAC Name",
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source "OpenEye Scientific Software",
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value sval "3-[(1R,7S,13S,16S,19R,2
5S,28S,31S,34S,37S,40S,46R,49
S,52S,58R,61S,64S,67R,70S,73<
I>S,76S,79S,82R,85S)-73,79-bis(4-aminobutyl)-5
8-(2-amino-2-oxoethyl)-16,28,61-tribenzyl-13,52-bis[(2S)-butan-2-yl]-37
,76,85-tris(hydroxymethyl)-64-[(4-hydroxyphenyl)methyl]-49-methyl-25-(2-methyl
propyl)-3,6,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,
78,81,84,87-octacosaoxo-31,70-di(propan-2-yl)-89,90,93,94,97,98-hexathia-2,5,1
1,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86-o
ctacosazapentacyclo[44.41.4.419,67.434,82.07,11]nonanonacontan-40-yl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
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software "Lexichem TK",
source "OpenEye Scientific Software",
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},
value sval "3-[(1R,7S,13S,16S,19R,25S,28S,31S,34S,37S,40S,46R,49S,52S,
58R,61S,64S,67R,70S,73S,76S,79S,82R,85S)-73,79-bis(4-aminobutyl)-58-(2-amino-2
-oxoethyl)-16,28,61-tribenzyl-13,52-bis[(2S)-butan-2-yl]-37,76,85-tris(hydroxy
methyl)-64-[(4-hydroxyphenyl)methyl]-49-methyl-25-(2-methylpropyl)-3,6,12,15,1
8,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87-octacos
aoxo-31,70-di(propan-2-yl)-89,90,93,94,97,98-hexathia-2,5,11,14,17,20,23,26,29
,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86-octacosazapentacyclo
[44.41.4.419,67.434,82.07,11]nonanonacontan-40-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,7S,13S,16S,19R,25S,28S,31S,34S,37S,40S,46R,49S,52S,
58R,61S,64S,67R,70S,73S,76S,79S,82R,85S)-73,79-bis(4-azanylbutyl)-58-(2-azanyl
-2-oxidanylidene-ethyl)-13,52-bis[(2S)-butan-2-yl]-37,76,85-tris(hydroxymethyl
)-64-[(4-hydroxyphenyl)methyl]-49-methyl-25-(2-methylpropyl)-3,6,12,15,18,21,2
4,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87-octacosakis(o
xidanylidene)-16,28,61-tris(phenylmethyl)-31,70-di(propan-2-yl)-89,90,93,94,97
,98-hexathia-2,5,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,7
1,74,77,80,83,86-octacosazapentacyclo[44.41.4.419,67.434,82.07,11]nonanonacont
an-40-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,7S,13S,16S,19R,25S,28S,31S,34S,37S,40S,46R,49S,52S,
58R,61S,64S,67R,70S,73S,76S,79S,82R,85S)-73,79-bis(4-aminobutyl)-58-(2-amino-2
-keto-ethyl)-16,28,61-tribenzyl-64-(4-hydroxybenzyl)-25-isobutyl-31,70-diisopr
opyl-3,6,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,
81,84,87-octacosaketo-49-methyl-37,76,85-trimethylol-13,52-bis[(1S)-1-methylpr
opyl]-89,90,93,94,97,98-hexathia-2,5,11,14,17,20,23,26,29,32,35,38,41,44,47,50
,53,56,59,62,65,68,71,74,77,80,83,86-octacosazapentacyclo[44.41.4.419,67.434,8
2.07,11]nonanonacontan-40-yl]propionic acid"
},
{
urn {
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software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C128H187N31O35S6/c1-12-68(9)103-127(193)136-70(11
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35-54-98(167)139-90)60-197-199-63-92(154-126(192)102(67(7)8)156-111(177)77(35-
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name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AXGAZCWAIVSFHO-OHTGTQMRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -36, 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 "2911.2163686"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C128H187N31O35S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2912.4"
},
{
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)NC2CSSCC3C(=O)NC(C(=O)NC4CSSCC(C(=O)N
C(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)
CC(=O)N)CC5=CC=CC=C5)CC6=CC=C(C=C6)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC4=O)CCC
CN)CO)CCCCN)C(C)C)C(=O)NC(C(=O)NC(C(=O)N7CCCC7C(=O)NCC(=O)N3)C(C)CC)CC8=CC=CC=
C8)CC(C)C)CC9=CC=CC=C9)C(C)C)NC(=O)C(NC(=O)C(NC(=O)CNC2=O)CCC(=O)O)CO)CO)C"
},
{
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]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)N[C@H](C(=O)NCC(=O)N[C@
@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N1)CC(=O)N)CC5
=CC=CC=C5)CC6=CC=C(C=C6)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](
NC4=O)CCCCN)CO)CCCCN)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)NCC(=O
)N3)[C@@H](C)CC)CC8=CC=CC=C8)CC(C)C)CC9=CC=CC=C9)C(C)C)NC(=O)[C@@H](NC(=O)[C@@
H](NC(=O)CNC2=O)CCC(=O)O)CO)CO)C"
},
{
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 { 117, 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 "2910.2130138"
}
},
count {
heavy-atom 200,
atom-chiral 26,
atom-chiral-def 26,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}