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tetrahedral {
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tetrahedral {
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value sval "3-[(aS,1R,4S,13S,16R,19S,22S,28R,31S,34S,40S,46S,49S,52S,5
5R,58S,61S,67S,70S,76S,79R,82S,85R,91S,97S)-a,46-bis(2-amino-2-oxo-ethyl)-13-b
enzyl-76-(carboxymethyl)-49-(3-guanidinopropyl)-4,19,52,97-tetrakis[(1R)-1-hyd
roxyethyl]-82-(hydroxymethyl)-67-(1H-indol-3-ylmethyl)-40-isobutyl-31,58-diiso
propyl-2a,3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,66,69,75,78,81
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octacyclo[53.47.4.416,79.428,85.034,38.061,65.070,74.091,95]tetradecahectan-22
-yl]propanoic acid"
},
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-triacontaoxo-13-(phenylmethyl)-31,58-di(propan-2-yl)-4a,5a,8a,9a,12a,13a-hexa
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3,86,89,95,98-triacontazaoctacyclo[53.47.4.416,79.428,85.034,38.061,65.070,74.
091,95]tetradecahectan-22-yl]propanoic acid"
},
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value sval "3-[(aS,1R,4S,13S,16R
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I>,76S,79R,82S,85R,91S,97S)-a
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methyl)-4,19,52,97-tetrakis[(1R)-1-hydroxyethyl]-82-(hydroxymethyl)-67-
(1H-indol-3-ylmethyl)-40-(2-methylpropyl)-2a,3,6,9,12,15,18,21,2
4,27,30,33,39,42,45,48,51,54,57,60,66,69,75,78,81,84,87,90,96,99-triacontaoxo-
31,58-di(propan-2-yl)-4a,5a,8a,9a,12a,13
a-hexathia-1a,2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59
,65,68,74,77,80,83,86,89,95,98-triacontazaoctacyclo[53.47.4.416,79.
428,85.034,38.061,65.070,74.0
91,95]tetradecahectan-22-yl]propanoic acid"
},
{
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value sval "3-[(aS,1R,4S,13S,16R,19S,22S,28R,31S,34S,40S,46S,49S,52S,5
5R,58S,61S,67S,70S,76S,79R,82S,85R,91S,97S)-a,46-bis(2-amino-2-oxoethyl)-13-be
nzyl-49-(3-carbamimidamidopropyl)-76-(carboxymethyl)-4,19,52,97-tetrakis[(1R)-
1-hydroxyethyl]-82-(hydroxymethyl)-67-(1H-indol-3-ylmethyl)-40-(2-methylpropyl
)-2a,3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,66,69,75,78,81,84,8
7,90,96,99-triacontaoxo-31,58-di(propan-2-yl)-4a,5a,8a,9a,12a,13a-hexathia-1a,
2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,65,68,74,77,80,83,86,89,
95,98-triacontazaoctacyclo[53.47.4.416,79.428,85.034,38.061,65.070,74.091,95]t
etradecahectan-22-yl]propanoic acid"
},
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urn {
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source "OpenEye Scientific Software",
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value sval "3-[(aS,1R,4S,13S,16R,19S,22S,28R,31S,34S,40S,46S,49S,52S,5
5R,58S,61S,67S,70S,76S,79R,82S,85R,91S,97S)-a,46-bis(2-azanyl-2-oxidanylidene-
ethyl)-49-(3-carbamimidamidopropyl)-82-(hydroxymethyl)-76-(2-hydroxy-2-oxoethy
l)-67-(1H-indol-3-ylmethyl)-40-(2-methylpropyl)-4,19,52,97-tetrakis[(1R)-1-oxi
danylethyl]-2a,3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,66,69,75,
78,81,84,87,90,96,99-triacontakis(oxidanylidene)-13-(phenylmethyl)-31,58-di(pr
opan-2-yl)-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,11,14,17,20,23,26,29,32,38,41
,44,47,50,53,56,59,65,68,74,77,80,83,86,89,95,98-triacontazaoctacyclo[53.47.4.
416,79.428,85.034,38.061,65.070,74.091,95]tetradecahectan-22-yl]propanoic acid"
},
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value sval "3-[(aS,1R,4S,13S,16R,19S,22S,28R,31S,34S,40S,46S,49S,52S,5
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benzyl-76-(carboxymethyl)-49-(3-guanidinopropyl)-4,19,52,97-tetrakis[(1R)-1-hy
droxyethyl]-67-(1H-indol-3-ylmethyl)-40-isobutyl-31,58-diisopropyl-2a,3,6,9,12
,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,66,69,75,78,81,84,87,90,96,99-tr
iacontaketo-82-methylol-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,11,14,17,20,23,2
6,29,32,38,41,44,47,50,53,56,59,65,68,74,77,80,83,86,89,95,98-triacontazaoctac
yclo[53.47.4.416,79.428,85.034,38.061,65.070,74.091,95]tetradecahectan-22-yl]p
ropionic acid"
},
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value sval "InChI=1S/C126H184N36O41S6/c1-56(2)37-72-122(200)160-34-19-
28-84(160)115(193)154-95(57(3)4)117(195)149-76-50-204-205-51-77-108(186)147-75
(49-163)107(185)148-78-52-206-207-53-79(152-121(199)99(61(9)166)156-105(183)68
(30-31-93(175)176)138-89(171)46-136-103(76)181)109(187)142-69(38-63-21-12-11-1
3-22-63)101(179)134-44-88(170)133-45-92(174)153-97(59(7)164)119(197)151-80(110
(188)144-71(41-87(128)169)106(184)158-100(62(10)167)125(203)162-36-17-26-82(16
2)113(191)137-48-91(173)140-77)54-208-209-55-81(112(190)157-98(60(8)165)120(19
8)141-67(25-16-32-131-126(129)130)104(182)143-70(40-86(127)168)102(180)135-47-
90(172)139-72)150-118(196)96(58(5)6)155-116(194)85-29-20-35-161(85)123(201)73(
39-64-43-132-66-24-15-14-23-65(64)66)146-114(192)83-27-18-33-159(83)124(202)74
(42-94(177)178)145-111(78)189/h11-15,21-24,43,56-62,67-85,95-100,132,163-167H,
16-20,25-42,44-55H2,1-10H3,(H2,127,168)(H2,128,169)(H,133,170)(H,134,179)(H,13
5,180)(H,136,181)(H,137,191)(H,138,171)(H,139,172)(H,140,173)(H,141,198)(H,142
,187)(H,143,182)(H,144,188)(H,145,189)(H,146,192)(H,147,186)(H,148,185)(H,149,
195)(H,150,196)(H,151,197)(H,152,199)(H,153,174)(H,154,193)(H,155,194)(H,156,1
83)(H,157,190)(H,158,184)(H,175,176)(H,177,178)(H4,129,130,131)/t59-,60-,61-,6
2-,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+
,95+,96+,97+,98+,99+,100+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FEQIWRDQTOAOES-MIPHNLIASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -87, 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 "3050.1777513"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C126H184N36O41S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3051.4"
},
{
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)CCCNC(=N)N)C(C)O)NC(=O)C(NC(=O)C6CCCN6C(=O)C(NC(=O)C7CCCN7C
(=O)C(NC5=O)CC(=O)O)CC8=CNC9=CC=CC=C98)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)CC1=CC=CC=C1)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O
)O)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)CC6
=CC=CC=C6)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)N7CCC[C@H]7C(=O)N[C@H](C(=O)N8CCC[C@H]8C(=O)N[C@H](C(=O)N3)C(C)C)CC9=C
NC1=CC=CC=C19)CC(=O)O)CO)NC(=O)CNC(=O)[C@@H]1CCCN1C(=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)CCCNC(=N)N)[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 { 133, 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 "3049.1743965"
}
},
count {
heavy-atom 209,
atom-chiral 29,
atom-chiral-def 29,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}