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},
stereo {
tetrahedral {
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above 7,
top 48,
bottom 84,
below 85,
parity any,
type tetrahedral
},
tetrahedral {
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above 8,
top 49,
bottom 83,
below 86,
parity any,
type tetrahedral
},
tetrahedral {
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above 51,
top 92,
bottom 94,
below 224,
parity clockwise,
type tetrahedral
},
tetrahedral {
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value binary '00000371F07FFE00700000000000000000000000000162C58B103060
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value sval "methyl
3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,
73S,82S,85R,88S,91S)-22-[3-[(3a,7a-dihydroxy-4,5,6,7-tetrahydro-1H-benzimidazo
l-2-yl)amino]propyl]-19,67-bis(2-amino-2-oxo-ethyl)-25,64,73,88-tetrakis[(1R)-
1-hydroxyethyl]-43,49-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-13-isobutyl-
4,31,82-triisopropyl-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69
,72,75,78,81,84,87,90,93,96-nonacosaoxo-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,1
7,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nona
cosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]pr
opanoate"
},
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value sval "3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,5
2R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-22-[3-[(3a,7a-dihydroxy-4,5,6,7-tetrah
ydro-1H-benzimidazol-2-yl)amino]propyl]-19,67-bis(2-amino-2-oxoethyl)-25,64,73
,88-tetrakis[(1R)-1-hydroxyethyl]-43,49-bis(hydroxymethyl)-40-(1H-indol-3-ylme
thyl)-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,
66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4,31,82-tri(propan-2-yl)-2a,3a,6a
,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,7
1,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034
,38.058,62]octahectan-91-yl]propanoic acid methyl ester"
},
{
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label "IUPAC Name",
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value sval "methyl
3-[(1R,4S,7S,13S,19S,22S,25S
,28R,31S,34S,40S,43S,46R,49S,
52R,58S,64S,67S,70R,73S,82S,8
5R,88S,91S)-22-[3-[(3a,7a-dihydroxy-4,5,6,7
-tetrahydro-1H-benzimidazol-2-yl)amino]propyl]-19,67-bis(2-amino-2-oxoe
thyl)-25,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-43,49-bis(hydroxymethyl
)-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30
,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4,31,
82-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5
,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92
,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,1
1.034,38.058,62]octahectan-91-yl]propanoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
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source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "methyl
3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,
73S,82S,85R,88S,91S)-22-[3-[(3a,7a-dihydroxy-4,5,6,7-tetrahydro-1H-benzimidazo
l-2-yl)amino]propyl]-19,67-bis(2-amino-2-oxoethyl)-25,64,73,88-tetrakis[(1R)-1
-hydroxyethyl]-43,49-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-13-(2-methylp
ropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,8
4,87,90,93,96-nonacosaoxo-4,31,82-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-
2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89
,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahect
an-91-yl]propanoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
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software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "methyl
3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,
73S,82S,85R,88S,91S)-22-[3-[[3a,7a-bis(oxidanyl)-4,5,6,7-tetrahydro-1H-benzimi
dazol-2-yl]amino]propyl]-19,67-bis(2-azanyl-2-oxidanylidene-ethyl)-43,49-bis(h
ydroxymethyl)-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-25,64,73,88-tetraki
s[(1R)-1-oxidanylethyl]-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66
,69,72,75,78,81,84,87,90,93,96-nonacosakis(oxidanylidene)-4,31,82-tri(propan-2
-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,
56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446
,85.07,11.034,38.058,62]octahectan-91-yl]propanoate"
},
{
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label "IUPAC Name",
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value sval "3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,5
2R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-22-[3-[(3a,7a-dihydroxy-4,5,6,7-tetrah
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73,88-tetrakis[(1R)-1-hydroxyethyl]-40-(1H-indol-3-ylmethyl)-13-isobutyl-4,31,
82-triisopropyl-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,7
5,78,81,84,87,90,93,96-nonacosaketo-43,49-dimethylol-2a,3a,6a,7a,98,99-hexathi
a-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,
89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahe
ctan-91-yl]propionic acid methyl ester"
},
{
urn {
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},
value sval "InChI=1S/C123H187N35O41S6/c1-54(2)36-69-118(194)156-33-20-
26-80(156)110(186)149-91(56(5)6)113(189)143-73-48-200-201-49-74-104(180)140-72
(47-160)103(179)142-75-50-202-204-52-77(146-117(193)95(60(11)163)151-100(176)6
6(28-29-89(172)199-13)133-85(168)43-130-98(73)174)107(183)148-90(55(3)4)112(18
8)132-41-84(167)128-42-88(171)147-93(58(9)161)115(191)145-76(105(181)138-68(39
-83(125)166)101(177)153-96(61(12)164)120(196)158-35-19-25-79(158)109(185)131-4
5-87(170)135-74)51-203-205-53-78(144-114(190)92(57(7)8)150-111(187)81-27-21-34
-157(81)119(195)70(139-102(178)71(46-159)141-106(75)182)37-62-40-127-64-23-15-
14-22-63(62)64)108(184)152-94(59(10)162)116(192)136-65(99(175)137-67(38-82(124
)165)97(173)129-44-86(169)134-69)24-18-32-126-121-154-122(197)30-16-17-31-123(
122,198)155-121/h14-15,22-23,40,54-61,65-81,90-96,127,159-164,197-198H,16-21,2
4-39,41-53H2,1-13H3,(H2,124,165)(H2,125,166)(H,128,167)(H,129,173)(H,130,174)(
H,131,185)(H,132,188)(H,133,168)(H,134,169)(H,135,170)(H,136,192)(H,137,175)(H
,138,181)(H,139,178)(H,140,180)(H,141,182)(H,142,179)(H,143,189)(H,144,190)(H,
145,191)(H,146,193)(H,147,171)(H,148,183)(H,149,186)(H,150,187)(H,151,176)(H,1
52,184)(H,153,177)(H2,126,154,155)/t58-,59-,60-,61-,65+,66+,67+,68+,69+,70+,71
+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,90+,91+,92+,93+,94+,95+,96+,122?,123
?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SHRIVTAAUJFUHB-KHBRAYIWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -89, 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 "3003.1981524"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C123H187N35O41S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3004.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CC1C(=O)N2CCCC2C(=O)NC(C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5
CSSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O
)NCC(=O)N1)CC(=O)N)CCCNC6=NC7(CCCCC7(N6)O)O)C(C)O)NC(=O)C(NC(=O)C8CCCN8C(=O)C(
NC(=O)C(NC5=O)CO)CC9=CNC1=CC=CC=C19)C(C)C)C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NCC
(=O)N4)C(C)O)CC(=O)N)C(C)O)C(C)C)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)OC)C(C)O)
CO)C(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]([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)NCC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@H]5CSSC[C
@@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N1)C(C
)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC5=O)CCC(=O)OC)[C@@H](C)O)C(=O)N[C@H](C(=
O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N3)C(C)C)CC7=CNC8=CC=CC=C87)CO)CO)NC
(=O)CNC(=O)[C@@H]9CCCN9C(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(=O)N)[C@@H](C)O)C(C)C
)CC(C)C)CC(=O)N)CCCNC1=NC2(CCCCC2(N1)O)O)[C@@H](C)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 { 13, 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 "3002.1947975"
}
},
count {
heavy-atom 205,
atom-chiral 30,
atom-chiral-def 28,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}