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50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,
58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid"
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45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-91-(phenylmeth
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29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazah
exacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid"
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value sval "3-[(1R,4R,7S,13R,16S,22
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is[(2S)-butan-2-yl]-31-(3-carbamimidamidopropyl)-70,73-bis[(1R)-
1-hydroxyethyl]-4,55-bis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-64-methyl
-76-(2-methylpropyl)-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,
66,69,72,75,78,81,87,90,93,96-triacontaoxo-40,67,94-tri(propan-2-yl)-2a
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octahectan-7-yl]propanoic acid"
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midamidopropyl)-70,73-bis[(1R)-1-hydroxyethyl]-4,55-bis(hydroxymethyl)-34-[(4-
hydroxyphenyl)methyl]-64-methyl-76-(2-methylpropyl)-3,6,9,12,15,21,24,27,30,33
,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-40,6
7,94-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35
,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo
[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-[(1R,4R,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,5
2R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-azanylbutyl)-2
8,46-bis(2-azanyl-2-oxidanylidene-ethyl)-22,88-bis[(2S)-butan-2-yl]-31-(3-carb
amimidamidopropyl)-4,55-bis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-64-met
hyl-76-(2-methylpropyl)-70,73-bis[(1R)-1-oxidanylethyl]-3,6,9,12,15,21,24,27,3
0,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontakis(
oxidanylidene)-91-(phenylmethyl)-40,67,94-tri(propan-2-yl)-2a,3a,6a,7a,98,99-h
exathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,7
7,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octa
hectan-7-yl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-[(1R,4R,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,5
2R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28
,46-bis(2-amino-2-keto-ethyl)-91-benzyl-31-(3-guanidinopropyl)-34-(4-hydroxybe
nzyl)-70,73-bis[(1R)-1-hydroxyethyl]-76-isobutyl-40,67,94-triisopropyl-3,6,9,1
2,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,9
6-triacontaketo-64-methyl-4,55-dimethylol-22,88-bis[(1S)-1-methylpropyl]-2a,3a
,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62
,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,
20.082,86]octahectan-7-yl]propionic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C133H209N37O39S6/c1-16-66(11)102-131(208)169-44-2
6-33-91(169)124(201)159-85-56-210-211-57-86-119(196)156-84(55-172)118(195)157-
87-58-212-215-61-90(158-117(194)83(54-171)155-111(188)77(39-40-98(181)182)145-
95(178)52-143-108(85)185)123(200)164-100(64(7)8)127(204)154-80(47-71-28-19-18-
20-29-71)116(193)166-103(67(12)17-2)132(209)170-45-27-34-92(170)125(202)160-88
(121(198)150-78(46-62(3)4)115(192)167-104(69(14)173)130(207)168-105(70(15)174)
129(206)165-99(63(5)6)126(203)144-68(13)106(183)141-51-96(179)146-86)59-213-21
4-60-89(161-128(205)101(65(9)10)163-112(189)75(31-22-24-42-135)147-114(191)82(
50-94(137)177)153-109(186)74(149-120(87)197)30-21-23-41-134)122(199)151-79(48-
72-35-37-73(175)38-36-72)113(190)148-76(32-25-43-140-133(138)139)110(187)152-8
1(49-93(136)176)107(184)142-53-97(180)162-102/h18-20,28-29,35-38,62-70,74-92,9
9-105,171-175H,16-17,21-27,30-34,39-61,134-135H2,1-15H3,(H2,136,176)(H2,137,17
7)(H,141,183)(H,142,184)(H,143,185)(H,144,203)(H,145,178)(H,146,179)(H,147,191
)(H,148,190)(H,149,197)(H,150,198)(H,151,199)(H,152,187)(H,153,186)(H,154,204)
(H,155,188)(H,156,196)(H,157,195)(H,158,194)(H,159,201)(H,160,202)(H,161,205)(
H,162,180)(H,163,189)(H,164,200)(H,165,206)(H,166,193)(H,167,192)(H,168,207)(H
,181,182)(H4,138,139,140)/t66-,67-,68-,69+,70+,74-,75-,76-,77-,78-,79-,80-,81-
,82-,83+,84-,85-,86-,87-,88-,89-,90-,91-,92-,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 "2021.10.14"
},
value sval "KERWJIKEFRTRJG-HQBYQADJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -76, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "3141.3866219"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C133H209N37O39S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "3142.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C)C1C(=O)N2CCCC2C(=O)NC3CSSCC4C(=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)NC(C(=O)N
CC(=O)N1)CC(=O)N)CCCNC(=N)N)CC7=CC=C(C=C7)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC
5=O)CCCCN)CC(=O)N)CCCCN)C(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC
(=O)N4)C)C(C)C)C(C)O)C(C)O)CC(C)C)C(C)CC)CC8=CC=CC=C8)C(C)C)NC(=O)C(NC(=O)C(NC
(=O)CNC3=O)CCC(=O)O)CO)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[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)N[C@H](C(=O)NCC(=O)N
1)CC(=O)N)CCCNC(=N)N)CC7=CC=C(C=C7)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC
(=O)[C@@H](NC5=O)CCCCN)CC(=O)N)CCCCN)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)NCC(=O)N4)C)C(C)C)[C@@H](C)O)[C@@H](C)O)CC(C)C)[
C@@H](C)CC)CC8=CC=CC=C8)C(C)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCC(=O)O)C
O)CO"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 135, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "3140.3832670"
}
},
count {
heavy-atom 215,
atom-chiral 31,
atom-chiral-def 31,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}