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}
},
stereo {
tetrahedral {
center 83,
above 7,
top 48,
bottom 84,
below 85,
parity any,
type tetrahedral
},
tetrahedral {
center 84,
above 8,
top 49,
bottom 83,
below 86,
parity any,
type tetrahedral
},
tetrahedral {
center 93,
above 51,
top 92,
bottom 94,
below 223,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 96,
above 53,
top 98,
bottom 95,
below 226,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 97,
above 52,
top 99,
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value sval "3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,5
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3,88-tetrakis[(1R)-1-hydroxyethyl]-43,49-bis(hydroxymethyl)-40-(1H-indol-3-ylm
ethyl)-13-isobutyl-4,31,82-triisopropyl-3,6,12,15,18,21,24,27,30,33,39,42,45,4
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exathia-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]propanoic acid"
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value sval "3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,5
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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
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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"
},
{
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value sval "3-[(1R,4S,7S,13S,19S,22
S,25S,28R,31S,34S,40S,43S,46<
I>R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-22-[3-[(3a,7a-dihydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)amino]propyl]-19,67
-bis(2-amino-2-oxoethyl)-25,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-43,4
9-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,1
2,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,9
6-nonacosaoxo-4,31,82-tri(propan-2-yl)-2a,3a,6a,7a
,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,7
4,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446
,85.07,11.034,38.058,62]octahectan-91-y
l]propanoic acid"
},
{
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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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,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"
},
{
urn {
label "IUPAC Name",
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source "OpenEye Scientific Software",
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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-bis(oxidanyl)-4,5,6,7-te
trahydro-1H-benzimidazol-2-yl]amino]propyl]-19,67-bis(2-azanyl-2-oxidanylidene
-ethyl)-43,49-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-
25,64,73,88-tetrakis[(1R)-1-oxidanylethyl]-3,6,12,15,18,21,24,27,30,33,39,42,4
5,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-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]propanoic acid"
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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"
},
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value sval "InChI=1S/C122H185N35O41S6/c1-53(2)35-68-117(194)155-32-19-
25-79(155)109(186)148-90(55(5)6)112(189)142-72-47-199-200-48-73-103(180)139-71
(46-159)102(179)141-74-49-201-203-51-76(145-116(193)94(59(11)162)150-99(176)65
(27-28-88(171)172)132-84(167)42-129-97(72)174)106(183)147-89(54(3)4)111(188)13
1-40-83(166)127-41-87(170)146-92(57(9)160)114(191)144-75(104(181)137-67(38-82(
124)165)100(177)152-95(60(12)163)119(196)157-34-18-24-78(157)108(185)130-44-86
(169)134-73)50-202-204-52-77(143-113(190)91(56(7)8)149-110(187)80-26-20-33-156
(80)118(195)69(138-101(178)70(45-158)140-105(74)182)36-61-39-126-63-22-14-13-2
1-62(61)63)107(184)151-93(58(10)161)115(192)135-64(98(175)136-66(37-81(123)164
)96(173)128-43-85(168)133-68)23-17-31-125-120-153-121(197)29-15-16-30-122(121,
198)154-120/h13-14,21-22,39,53-60,64-80,89-95,126,158-163,197-198H,15-20,23-38
,40-52H2,1-12H3,(H2,123,164)(H2,124,165)(H,127,166)(H,128,173)(H,129,174)(H,13
0,185)(H,131,188)(H,132,167)(H,133,168)(H,134,169)(H,135,192)(H,136,175)(H,137
,181)(H,138,178)(H,139,180)(H,140,182)(H,141,179)(H,142,189)(H,143,190)(H,144,
191)(H,145,193)(H,146,170)(H,147,183)(H,148,186)(H,149,187)(H,150,176)(H,151,1
84)(H,152,177)(H,171,172)(H2,125,153,154)/t57-,58-,59-,60-,64+,65+,66+,67+,68+
,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,89+,90+,91+,92+,93+,94+,95+,1
21?,122?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UGSISUGDLKUIMM-OLLZHKOZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -92, 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 "2989.1825023"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C122H185N35O41S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2990.4"
},
{
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)O)C(C)O)C
O)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)O)[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 { 131, 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 "2988.1791475"
}
},
count {
heavy-atom 204,
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
}
}
}