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tetrahedral {
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top 85,
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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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value sval "3-[(1R,4S,7S,13R,16S,22
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87,90,93-nonacosaoxo-37,91-di(propan-2-yl)-a,3a,4a,95,96,
99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,
74,77,83,86,89,92-nonacosazahexacyclo[47.44.4.413,55.434,76.016,20.079,83]pentahectan-7-yl]propanoic acid"
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value sval "3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34R,37S,40S,43S,46S,4
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-carbamimidamidopropyl)-4,52,70-tris(hydroxymethyl)-31-[(4-hydroxyphenyl)methy
l]-88-(1H-indol-3-ylmethyl)-25,64,67-trimethyl-3,6,9,12,15,21,24,27,30,33,36,3
9,42,45,48,51,54,57,60,63,66,69,72,75,78,84,87,90,93-nonacosakis(oxidanylidene
)-37,91-di(propan-2-yl)-a,3a,4a,95,96,99-hexathia-2,5,8,11,14,20,23,26,29,32,3
5,38,41,44,47,50,53,56,59,62,65,68,71,74,77,83,86,89,92-nonacosazahexacyclo[47
.44.4.413,55.434,76.016,20.079,83]pentahectan-7-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,7S,13R,16S,22S,25S,28S,31S,34R,37S,40S,43S,46S,4
9R,52S,55R,61S,64S,67S,70S,73S,76R,79S,85S,88S,91S)-40,46-bis(4-aminobutyl)-43
-(2-amino-2-keto-ethyl)-28-(3-guanidinopropyl)-31-(4-hydroxybenzyl)-88-(1H-ind
ol-3-ylmethyl)-37,91-diisopropyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,
54,57,60,63,66,69,72,75,78,84,87,90,93-nonacosaketo-25,64,67-trimethyl-4,52,70
-trimethylol-22,61,73,85-tetrakis[(1S)-1-methylpropyl]-a,3a,4a,95,96,99-hexath
ia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,83,
86,89,92-nonacosazahexacyclo[47.44.4.413,55.434,76.016,20.079,83]pentahectan-7
-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/C131H204N36O36S6/c1-16-64(9)100-125(198)140-52-96
(174)145-87-57-205-204-56-86-107(180)139-51-95(173)144-79(40-41-97(175)176)110
(183)152-84(54-169)116(189)156-90-60-208-206-58-88(155-117(190)85(55-170)153-1
18(87)191)119(192)148-76(31-22-24-42-132)109(182)150-82(49-94(134)172)113(186)
146-77(32-23-25-43-133)111(184)160-99(63(7)8)127(200)159-89(120(193)149-80(47-
71-36-38-73(171)39-37-71)112(185)147-78(33-26-44-137-131(135)136)108(181)142-7
0(15)106(179)164-102(66(11)18-3)129(202)166-45-27-34-92(166)123(196)157-86)59-
207-209-61-91(122(195)163-101(65(10)17-2)128(201)154-83(53-168)115(188)143-68(
13)104(177)141-69(14)105(178)162-100)158-124(197)93-35-28-46-167(93)130(203)10
3(67(12)19-4)165-114(187)81(151-126(199)98(62(5)6)161-121(90)194)48-72-50-138-
75-30-21-20-29-74(72)75/h20-21,29-30,36-39,50,62-70,76-93,98-103,138,168-171H,
16-19,22-28,31-35,40-49,51-61,132-133H2,1-15H3,(H2,134,172)(H,139,180)(H,140,1
98)(H,141,177)(H,142,181)(H,143,188)(H,144,173)(H,145,174)(H,146,186)(H,147,18
5)(H,148,192)(H,149,193)(H,150,182)(H,151,199)(H,152,183)(H,153,191)(H,154,201
)(H,155,190)(H,156,189)(H,157,196)(H,158,197)(H,159,200)(H,160,184)(H,161,194)
(H,162,178)(H,163,195)(H,164,179)(H,165,187)(H,175,176)(H4,135,136,137)/t64-,6
5-,66-,67-,68-,69-,70-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-
,90-,91-,92-,93-,98-,99-,100-,101-,102-,103-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GKMYQVYOZWLZEC-SOLBYISXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -53, 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 "3050.3596788"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C131H204N36O36S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3051.6"
},
{
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)NCC(=O)NC2CSSCC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)N
C4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(
C(=O)NC(C(=O)N1)C)C)CO)C(C)CC)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)
CC6=CNC7=CC=CC=C76)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N8CCCC8C(=O)N3)
C(C)CC)C)CCCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)C(NC2=O)CO
)CO)CCC(=O)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)NCC(=O)N[C@H]2CSSC[C@H]3C(=O)NCC(=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](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[
C@H](C(=O)N1)C)C)CO)[C@@H](C)CC)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC(
=O)[C@@H](NC4=O)C(C)C)CC6=CNC7=CC=CC=C76)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@H](C
(=O)N[C@H](C(=O)N[C@H](C(=O)N8CCC[C@H]8C(=O)N3)[C@@H](C)CC)C)CCCNC(=N)N)CC9=CC
=C(C=C9)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)[C@@H](NC2=O)CO)CO)CCC(=O)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 { 127, 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 "3049.3563240"
}
},
count {
heavy-atom 209,
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
}
}
}