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54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontazahexacyclo[48.47.4.413,56.
435,80.017,21.083,87]nonahectan-7-yl]propanoic acid"
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value sval "3-[(1R,4S,7S,10S,13R,17
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(4-hydroxyphenyl)methyl]-92-(1H-indol-3-ylmethyl)-10,68-dimethyl-62,65-
bis(2-methylpropyl)-3,6,9,12,16,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,6
7,70,73,76,79,82,88,91,94,97-triacontaoxo-38,74,95-tri(propan-2-yl)-a,3
a,4a,7a,8a,99-hexathia-2,5,8,11,14,21,24,27,30,33,
36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontazahexacyc
lo[48.47.4.413,56.435,80.017,21.083,87]nonahectan-7-yl]propanoic acid"
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value sval "3-[(1R,4S,7S,10S,13R,17S,23S,29S,32S,35R,38S,41S,44S,47S,5
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tris(hydroxymethyl)-32-[(4-hydroxyphenyl)methyl]-92-(1H-indol-3-ylmethyl)-10,6
8-dimethyl-62,65-bis(2-methylpropyl)-3,6,9,12,16,22,25,28,31,34,37,40,43,46,49
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54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontazahexacyclo[48.47.4.413,56.
435,80.017,21.083,87]nonahectan-7-yl]propanoic acid"
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value sval "3-[(1R,4S,7S,10S,13R,17S,23S,29S,32S,35R,38S,41S,44S,47S,5
0R,53S,56R,62S,65S,68S,71S,74S,77S,80R,83S,89S,92S,95S)-29,41,44-tris(2-azanyl
-2-oxidanylidene-ethyl)-23,89-bis[(2S)-butan-2-yl]-4,47,53-tris(hydroxymethyl)
-32-[(4-hydroxyphenyl)methyl]-92-(1H-indol-3-ylmethyl)-10,68-dimethyl-62,65-bi
s(2-methylpropyl)-71,77-bis[(1R)-1-oxidanylethyl]-3,6,9,12,16,22,25,28,31,34,3
7,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,88,91,94,97-triacontakis(oxidan
ylidene)-38,74,95-tri(propan-2-yl)-a,3a,4a,7a,8a,99-hexathia-2,5,8,11,14,21,24
,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacont
azahexacyclo[48.47.4.413,56.435,80.017,21.083,87]nonahectan-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,10S,13R,17S,23S,29S,32S,35R,38S,41S,44S,47S,5
0R,53S,56R,62S,65S,68S,71S,74S,77S,80R,83S,89S,92S,95S)-29,41,44-tris(2-amino-
2-keto-ethyl)-32-(4-hydroxybenzyl)-71,77-bis[(1R)-1-hydroxyethyl]-92-(1H-indol
-3-ylmethyl)-62,65-diisobutyl-38,74,95-triisopropyl-3,6,9,12,16,22,25,28,31,34
,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,88,91,94,97-triacontaketo-10,
68-dimethyl-4,47,53-trimethylol-23,89-bis[(1S)-1-methylpropyl]-a,3a,4a,7a,8a,9
9-hexathia-2,5,8,11,14,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,7
5,78,81,87,90,93,96-triacontazahexacyclo[48.47.4.413,56.435,80.017,21.083,87]n
onahectan-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/C132H200N34O41S6/c1-19-62(13)102-131(206)165-35-2
3-27-90(165)92(173)45-137-84-51-208-209-52-85-120(195)152-83(50-169)118(193)15
4-86-53-210-212-55-88(155-117(192)82(49-168)151-110(185)73(33-34-98(179)180)14
3-106(181)64(15)140-119(84)194)123(198)160-99(59(7)8)126(201)150-77(40-69-44-1
36-72-26-22-21-25-71(69)72)114(189)162-103(63(14)20-2)132(207)166-36-24-28-91(
166)125(200)156-89(124(199)163-105(67(18)171)130(205)161-101(61(11)12)128(203)
164-104(66(17)170)129(204)141-65(16)107(182)144-75(38-58(5)6)111(186)145-74(37
-57(3)4)108(183)138-46-96(177)142-85)56-213-211-54-87(121(196)146-76(39-68-29-
31-70(172)32-30-68)112(187)147-78(41-93(133)174)109(184)139-47-97(178)158-102)
157-127(202)100(60(9)10)159-115(190)80(43-95(135)176)148-113(188)79(42-94(134)
175)149-116(191)81(48-167)153-122(86)197/h21-22,25-26,29-32,44,57-67,73-91,99-
105,136-137,167-172H,19-20,23-24,27-28,33-43,45-56H2,1-18H3,(H2,133,174)(H2,13
4,175)(H2,135,176)(H,138,183)(H,139,184)(H,140,194)(H,141,204)(H,142,177)(H,14
3,181)(H,144,182)(H,145,186)(H,146,196)(H,147,187)(H,148,188)(H,149,191)(H,150
,201)(H,151,185)(H,152,195)(H,153,197)(H,154,193)(H,155,192)(H,156,200)(H,157,
202)(H,158,178)(H,159,190)(H,160,198)(H,161,205)(H,162,189)(H,163,199)(H,164,2
03)(H,179,180)/t62-,63-,64-,65-,66+,67+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82
-,83-,84-,85-,86-,87-,88-,89-,90-,91-,99-,100-,101-,102-,103-,104-,105-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PRVLSCKTAGUELT-WFUFJLBESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -64, 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 "3110.2968038"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C132H200N34O41S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3111.6"
},
{
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)N2CCCC2C(=O)CNC3CSSCC4C(=O)NC(C(=O)NC5CSSCC(C
(=O)NC(C(=O)NC(C(=O)NC(C(=O)N6CCCC6C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N
1)CC(=O)N)CC7=CC=C(C=C7)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CO)CC(=O)N)CC(
=O)N)C(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N4)CC(C
)C)CC(C)C)C)C(C)O)C(C)C)C(C)O)C(C)CC)CC8=CNC9=CC=CC=C98)C(C)C)NC(=O)C(NC(=O)C(
NC(=O)C(NC3=O)C)CCC(=O)O)CO)CO"
},
{
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)N2CCC[C@H]2C(=O)CN[C@H]3CSSC[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](C(=O)N[C@H](C(=O)N6CCC
[C@H]6C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(=O)N)C
C7=CC=C(C=C7)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC5=O)CO)CC
(=O)N)CC(=O)N)C(C)C)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
](C(=O)N[C@H](C(=O)NCC(=O)N4)CC(C)C)CC(C)C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H
](C)CC)CC8=CNC9=CC=CC=C98)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)C
)CCC(=O)O)CO)CO"
},
{
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 "3109.2934490"
}
},
count {
heavy-atom 213,
atom-chiral 32,
atom-chiral-def 32,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}