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top 86,
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parity clockwise,
type tetrahedral
},
tetrahedral {
center 85,
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top 89,
bottom 99,
below 222,
parity clockwise,
type tetrahedral
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tetrahedral {
center 92,
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parity counterclockwise,
type tetrahedral
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tetrahedral {
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parity counterclockwise,
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},
tetrahedral {
center 96,
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parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 97,
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parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 104,
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tetrahedral {
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tetrahedral {
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tetrahedral {
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below 262,
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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},
tetrahedral {
center 145,
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top 153,
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below 315,
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tetrahedral {
center 146,
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bottom 140,
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tetrahedral {
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tetrahedral {
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below 321,
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tetrahedral {
center 152,
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bottom 150,
below 322,
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tetrahedral {
center 159,
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below 333,
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tetrahedral {
center 160,
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bottom 170,
below 336,
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type tetrahedral
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tetrahedral {
center 161,
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below 337,
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type tetrahedral
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tetrahedral {
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below 340,
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tetrahedral {
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parity counterclockwise,
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tetrahedral {
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tetrahedral {
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parity counterclockwise,
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tetrahedral {
center 187,
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below 369,
parity clockwise,
type tetrahedral
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tetrahedral {
center 190,
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bottom 198,
below 376,
parity counterclockwise,
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tetrahedral {
center 191,
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top 194,
bottom 195,
below 378,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 194,
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top 204,
bottom 201,
below 384,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 203,
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top 208,
bottom 211,
below 399,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 207,
above 78,
top 215,
bottom 206,
below 406,
parity counterclockwise,
type tetrahedral
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props {
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value sval "(1R,7S,12S,15R,18S,21S,24S,30S,33R,36S,39S,42S,45S,48S,54R
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40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94-hentriacontaoxo-3a,4a
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value sval "(1R,7S,12S,15R,18S,21S,24S,30S,33R,36S,39S,42S,45S,48S,54R
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0,73,76,79,82,85,88,91,94-hentriacontaoxo-21-(phenylmethyl)-18,72,90-tri(propa
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7,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95-hentriacontazahexacyclo[52.4
7.4.415,60.433,75.026,30.095,99]tridecahectane-7-carboxylic acid"
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l-24,36,48,93-tetrakis[(2S)-butan-2-yl]-81-(3-carbamimidamidopropyl)-12
,39,57-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-42,45-dimethyl-a,2,5,10,13,16,19,22,25,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,
85,88,91,94-hentriacontaoxo-18,72,90-tri(propan-2-yl)-3a,4a,7
a,8a,11a,12a-hexathia-1a,3,6,11,14,17,20,23,26
,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95-hentriacont
azahexacyclo[52.47.4.415,60.433,75.026,30.095,99]tridecahectane-7-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1R,7S,12S,15R,18S,21S,24S,30S,33R,36S,39S,42S,45S,48S,54R
,57S,60R,63S,66S,69S,72S,75S,78S,81S,84S,90S,93S,99S)-63,69-bis(4-aminobutyl)-
66,84-bis(2-amino-2-oxoethyl)-21-benzyl-24,36,48,93-tetrakis[(2S)-butan-2-yl]-
81-(3-carbamimidamidopropyl)-12,39,57-tris(hydroxymethyl)-78-[(4-hydroxyphenyl
)methyl]-42,45-dimethyl-a,2,5,10,13,16,19,22,25,31,34,37,40,43,46,49,52,55,58,
61,64,67,70,73,76,79,82,85,88,91,94-hentriacontaoxo-18,72,90-tri(propan-2-yl)-
3a,4a,7a,8a,11a,12a-hexathia-1a,3,6,11,14,17,20,23,26,32,35,38,41,44,47,50,53,
56,59,62,65,68,71,74,77,80,83,86,89,92,95-hentriacontazahexacyclo[52.47.4.415,
60.433,75.026,30.095,99]tridecahectane-7-carboxylic 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 "(1R,7S,12S,15R,18S,21S,24S,30S,33R,36S,39S,42S,45S,48S,54R
,57S,60R,63S,66S,69S,72S,75S,78S,81S,84S,90S,93S,99S)-63,69-bis(4-azanylbutyl)
-66,84-bis(2-azanyl-2-oxidanylidene-ethyl)-24,36,48,93-tetrakis[(2S)-butan-2-y
l]-81-(3-carbamimidamidopropyl)-12,39,57-tris(hydroxymethyl)-78-[(4-hydroxyphe
nyl)methyl]-42,45-dimethyl-a,2,5,10,13,16,19,22,25,31,34,37,40,43,46,49,52,55,
58,61,64,67,70,73,76,79,82,85,88,91,94-hentriacontakis(oxidanylidene)-21-(phen
ylmethyl)-18,72,90-tri(propan-2-yl)-3a,4a,7a,8a,11a,12a-hexathia-1a,3,6,11,14,
17,20,23,26,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95-
hentriacontazahexacyclo[52.47.4.415,60.433,75.026,30.095,99]tridecahectane-7-c
arboxylic 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 "(1R,7S,12S,15R,18S,21S,24S,30S,33R,36S,39S,42S,45S,48S,54R
,57S,60R,63S,66S,69S,72S,75S,78S,81S,84S,90S,93S,99S)-63,69-bis(4-aminobutyl)-
66,84-bis(2-amino-2-keto-ethyl)-21-benzyl-81-(3-guanidinopropyl)-78-(4-hydroxy
benzyl)-18,72,90-triisopropyl-a,2,5,10,13,16,19,22,25,31,34,37,40,43,46,49,52,
55,58,61,64,67,70,73,76,79,82,85,88,91,94-hentriacontaketo-42,45-dimethyl-12,3
9,57-trimethylol-24,36,48,93-tetrakis[(1S)-1-methylpropyl]-3a,4a,7a,8a,11a,12a
-hexathia-1a,3,6,11,14,17,20,23,26,32,35,38,41,44,47,50,53,56,59,62,65,68,71,7
4,77,80,83,86,89,92,95-hentriacontazahexacyclo[52.47.4.415,60.433,75.026,30.09
5,99]tridecahectane-7-carboxylic 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/C137H216N38O39S6/c1-17-68(11)105-129(206)147-54-1
00(184)152-89-60-216-215-59-88-112(189)146-53-99(183)150-80(136(213)214)42-43-
98(182)151-85(56-176)120(197)163-92-63-219-217-61-90(162-121(198)87(58-178)160
-122(89)199)123(200)155-77(33-24-26-44-138)113(190)158-84(52-97(141)181)117(19
4)153-78(34-25-27-45-139)115(192)168-104(67(9)10)131(208)166-91(124(201)156-81
(50-75-38-40-76(179)41-39-75)116(193)154-79(35-28-46-144-137(142)143)114(191)1
57-83(51-96(140)180)111(188)145-55-101(185)167-102(65(5)6)132(209)173-108(71(1
4)20-4)135(212)175-48-29-36-94(175)127(204)164-88)62-218-220-64-93(126(203)171
-106(69(12)18-2)133(210)161-86(57-177)119(196)149-72(15)109(186)148-73(16)110(
187)170-105)165-128(205)95-37-30-47-174(95)134(211)107(70(13)19-3)172-118(195)
82(49-74-31-22-21-23-32-74)159-130(207)103(66(7)8)169-125(92)202/h21-23,31-32,
38-41,65-73,77-95,102-108,176-179H,17-20,24-30,33-37,42-64,138-139H2,1-16H3,(H
2,140,180)(H2,141,181)(H,145,188)(H,146,189)(H,147,206)(H,148,186)(H,149,196)(
H,150,183)(H,151,182)(H,152,184)(H,153,194)(H,154,193)(H,155,200)(H,156,201)(H
,157,191)(H,158,190)(H,159,207)(H,160,199)(H,161,210)(H,162,198)(H,163,197)(H,
164,204)(H,165,205)(H,166,208)(H,167,185)(H,168,192)(H,169,202)(H,170,187)(H,1
71,203)(H,172,195)(H,173,209)(H,213,214)(H4,142,143,144)/t68-,69-,70-,71-,72-,
73-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92-,93-,94-,95
-,102-,103-,104-,105-,106-,107-,108-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WVDDKBIDSUUCLT-AWZLLTDASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -69, 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 "3210.4444711"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C137H216N38O39S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "3211.8"
},
{
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)NCC(=O)NC2CSSCC3C(=O)NCC(=O)NC(CCC(=O)NC(C(=O
)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N
C(C(=O)NC(C(=O)N1)C)C)CO)C(C)CC)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)
C)CC6=CC=CC=C6)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N7CC
CC7C(=O)N3)C(C)CC)C(C)C)CC(=O)N)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N
)CCCCN)NC(=O)C(NC2=O)CO)CO)C(=O)O"
},
{
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)NCC(=O)N[C@H]2CSSC[C@H]3C(=O)NCC(=O)N
[C@@H](CCC(=O)N[C@H](C(=O)N[C@H]4CSSC[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](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)
N[C@H](C(=O)N1)C)C)CO)[C@@H](C)CC)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](N
C(=O)[C@@H](NC4=O)C(C)C)CC6=CC=CC=C6)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)
N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)N3)[C@@H](C)CC)C(C)
C)CC(=O)N)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)[C@@H](NC
2=O)CO)CO)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 "2021.10.14"
},
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 "3209.4411162"
}
},
count {
heavy-atom 220,
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
}
}
}