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},
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props {
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urn {
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{
urn {
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},
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urn {
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},
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4,96,99-tritriacontaoxo-5a,6a,9a,10a,13a,14a-hexathia-a,3,3a,9,12,15,18,23,26,
29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,97-dotriacon
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acid"
},
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},
value sval "2-[(1R,1aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,
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20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,96,
99-tritriacontaoxo-1a-propan-2-yl-5a,6a,9a,10a,13a,14a-hexathia-a,3,3a,9,12,15
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l]acetic acid"
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value sval "2-[(1R,1aS,7S,10S,13
S,16S,19S,21S,24R,27S,30S,33S
,36S,39S,42R,48S,54S,57R,60S<
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is[(2S)-butan-2-yl]-21,27,30,66-tetrakis(3-carbamimidamidopropyl)-39-(c
arboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-met
hyl-16-(2-methylpropyl)-2,2a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,5
2,55,58,61,64,67,70,73,76,79,82,85,88,91,94,96,99-tritriacontaoxo-1a-pr
opan-2-yl-5a,6a,9a,10a,13a,14a-hexat
hia-a,3,3a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,
68,71,74,77,80,83,86,89,92,95,97-dotriacontazahexacyclo[55.46.4.424,63.442,81.03,7.044,48]pentadecahectan-33-yl]
acetic 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 "2-[(1R,1aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,
42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S)-10-(4-aminobutyl)-72-(2-amino
-2-oxoethyl)-19-(3-amino-3-oxopropyl)-13,60-bis[(2S)-butan-2-yl]-21,27,30,66-t
etrakis(3-carbamimidamidopropyl)-39-(carboxymethyl)-36,87,93-tris(hydroxymethy
l)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-2,2a,8,11,14,17,
20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,96,
99-tritriacontaoxo-1a-propan-2-yl-5a,6a,9a,10a,13a,14a-hexathia-a,3,3a,9,12,15
,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,97
-dotriacontazahexacyclo[55.46.4.424,63.442,81.03,7.044,48]pentadecahectan-33-y
l]acetic 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 "2-[(1R,1aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,
42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S)-10-(4-azanylbutyl)-72-(2-azan
yl-2-oxidanylidene-ethyl)-19-(3-azanyl-3-oxidanylidene-propyl)-13,60-bis[(2S)-
butan-2-yl]-21,27,30,66-tetrakis(3-carbamimidamidopropyl)-36,87,93-tris(hydrox
ymethyl)-39-(2-hydroxy-2-oxoethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(
2-methylpropyl)-2,2a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,6
7,70,73,76,79,82,85,88,91,94,96,99-tritriacontakis(oxidanylidene)-1a-propan-2-
yl-5a,6a,9a,10a,13a,14a-hexathia-a,3,3a,9,12,15,18,23,26,29,32,35,38,41,44,50,
53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,97-dotriacontazahexacyclo[55.46.4
.424,63.442,81.03,7.044,48]pentadecahectan-33-yl]ethanoic 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 "2-[(1R,1aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,
42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S)-10-(4-aminobutyl)-72-(2-amino
-2-keto-ethyl)-19-(3-amino-3-keto-propyl)-39-(carboxymethyl)-21,27,30,66-tetra
kis(3-guanidinopropyl)-78-(4-hydroxybenzyl)-16-isobutyl-1a-isopropyl-2,2a,8,11
,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91
,94,96,99-tritriacontaketo-54-methyl-36,87,93-trimethylol-13,60-bis[(1S)-1-met
hylpropyl]-5a,6a,9a,10a,13a,14a-hexathia-a,3,3a,9,12,15,18,23,26,29,32,35,38,4
1,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,97-dotriacontazahexacyclo
[55.46.4.424,63.442,81.03,7.044,48]pentadecahectan-33-yl]acetic 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/C132H211N47O43S6/c1-10-62(7)100-124(218)166-73(40
-60(3)4)112(206)159-68(31-32-89(134)184)102(196)67(20-14-34-144-128(136)137)10
4(198)169-82-55-224-225-56-83-119(213)160-69(22-15-35-145-129(138)139)105(199)
148-46-93(188)156-75(42-90(135)185)106(200)149-47-92(187)155-74(41-65-27-29-66
(183)30-28-65)113(207)170-81-54-223-227-58-85(172-115(209)77(44-98(194)195)165
-116(210)80(53-182)167-114(208)76(43-97(192)193)164-110(204)72(24-17-37-147-13
1(142)143)161-109(203)71(162-118(82)212)23-16-36-146-130(140)141)126(220)178-3
8-18-25-87(178)121(215)152-45-91(186)154-64(9)103(197)168-84(120(214)176-101(6
3(8)11-2)125(219)171-83)57-226-228-59-86(127(221)179-39-19-26-88(179)122(216)1
63-70(111(205)175-100)21-12-13-33-133)173-123(217)99(61(5)6)174-96(191)50-153-
132(222)177-117(211)79(52-181)158-95(190)48-150-107(201)78(51-180)157-94(189)4
9-151-108(81)202/h27-30,60-64,67-88,99-101,180-183H,10-26,31-59,133H2,1-9H3,(H
2,134,184)(H2,135,185)(H,148,199)(H,149,200)(H,150,201)(H,151,202)(H,152,215)(
H,154,186)(H,155,187)(H,156,188)(H,157,189)(H,158,190)(H,159,206)(H,160,213)(H
,161,203)(H,162,212)(H,163,216)(H,164,204)(H,165,210)(H,166,218)(H,167,208)(H,
168,197)(H,169,198)(H,170,207)(H,171,219)(H,172,209)(H,173,217)(H,174,191)(H,1
75,205)(H,176,214)(H,192,193)(H,194,195)(H4,136,137,144)(H4,138,139,145)(H4,14
0,141,146)(H4,142,143,147)(H2,153,177,211,222)/t62-,63-,64-,67-,68-,69-,70-,71
-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,99-,100-
,101-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HVTWPEHROVONCI-CLCOVSNFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -161, 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 "3335.4126704"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C132H211N47O43S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3336.8"
},
{
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)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O
)NC(C(=O)NC4CSSCC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(=O)NCC(=O)NC(C(=O)NC(C
SSCC(C(=O)N1)NC(=O)C(NC(=O)CNC(=O)C5CCCN5C4=O)C)C(=O)N6CCCC6C(=O)NC(C(=O)NC(C(
=O)NC(C(=O)NC(C(=O)C(C(=O)N3)CCCNC(=N)N)CCC(=O)N)CC(C)C)C(C)CC)CCCCN)C(C)C)CO)
CO)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC2=O)CCCNC(=N)N)CC(=O)N)CC7=CC=C(C=C
7)O)CC(=O)O)CO)CC(=O)O)CCCNC(=N)N)CCCNC(=N)N"
},
{
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]2CSSC[C@H]3C(=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(=O)N[C@H]4CSSC[C@@H](C(=O)NCC(=O)N[C
@H](C(=O)NCC(=O)N[C@H](C(=O)NC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N
1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]5CCCN5C4=O)C)C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=
O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H](C(=O)N3)CCCNC(=N)N)CCC(=O)N)CC(C)
C)[C@@H](C)CC)CCCCN)C(C)C)CO)CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)
[C@@H](NC2=O)CCCNC(=N)N)CC(=O)N)CC7=CC=C(C=C7)O)CC(=O)O)CO)CC(=O)O)CCCNC(=N)N)
CCCNC(=N)N"
},
{
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 { 16, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3334.4093156"
}
},
count {
heavy-atom 228,
atom-chiral 28,
atom-chiral-def 28,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}