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hyl)-75-[(4-hydroxyphenyl)methyl]-48-methyl-16,45,57-tris(2-methylpropyl)-2,8,
11,14,17,20,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,
88,91-triacontakis(oxidanylidene)-90-propan-2-yl-2a,3a,94,95,98,99-hexathia-3,
9,12,15,18,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,8
9,92-nonacosazapentacyclo[52.38.4.424,60.442,78.03,7]tetrahectan-33-yl]ethanoi
c 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 "2-[(1R,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,
45S,48S,54R,57S,60R,63S,69S,75S,78R,84S,90S)-69-(2-amino-2-keto-ethyl)-19-(3-a
mino-3-keto-propyl)-39-(carboxymethyl)-10,21,27,30,63-pentakis(3-guanidinoprop
yl)-75-(4-hydroxybenzyl)-16,45,57-triisobutyl-90-isopropyl-2,8,11,14,17,20,22,
25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91-triaconta
keto-48-methyl-36,84-dimethylol-13-[(1S)-1-methylpropyl]-2a,3a,94,95,98,99-hex
athia-3,9,12,15,18,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80
,83,86,89,92-nonacosazapentacyclo[52.38.4.424,60.442,78.03,7]tetrahectan-33-yl
]acetic 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/C127H206N46O39S6/c1-12-61(10)97-121(211)164-73(39
-59(6)7)109(199)155-66(29-30-87(128)177)98(188)65(19-13-31-140-123(130)131)100
(190)166-82-53-215-217-54-83-117(207)156-67(20-14-32-141-124(132)133)101(191)1
46-45-90(180)152-75(41-88(129)178)102(192)147-46-89(179)151-74(40-63-25-27-64(
176)28-26-63)111(201)167-80-51-213-216-55-84(169-113(203)77(43-95(186)187)163-
114(204)79(50-175)165-112(202)76(42-94(184)185)162-106(196)69(22-16-34-143-126
(136)137)157-105(195)68(158-116(82)206)21-15-33-142-125(134)135)118(208)160-71
(37-57(2)3)108(198)150-62(11)99(189)145-44-92(182)154-81(115(205)161-72(38-58(
4)5)110(200)168-83)52-214-218-56-85(122(212)173-36-18-24-86(173)119(209)159-70
(107(197)172-97)23-17-35-144-127(138)139)170-120(210)96(60(8)9)171-93(183)48-1
48-103(193)78(49-174)153-91(181)47-149-104(80)194/h25-28,57-62,65-86,96-97,174
-176H,12-24,29-56H2,1-11H3,(H2,128,177)(H2,129,178)(H,145,189)(H,146,191)(H,14
7,192)(H,148,193)(H,149,194)(H,150,198)(H,151,179)(H,152,180)(H,153,181)(H,154
,182)(H,155,199)(H,156,207)(H,157,195)(H,158,206)(H,159,209)(H,160,208)(H,161,
205)(H,162,196)(H,163,204)(H,164,211)(H,165,202)(H,166,190)(H,167,201)(H,168,2
00)(H,169,203)(H,170,210)(H,171,183)(H,172,197)(H,184,185)(H,186,187)(H4,130,1
31,140)(H4,132,133,141)(H4,134,135,142)(H4,136,137,143)(H4,138,139,144)/t61-,6
2-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-
,84-,85-,86-,96-,97-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IZMOZMTXNHMTIR-FSMKSGFCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -116, 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 "3192.3908128"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C127H206N46O39S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3193.7"
},
{
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)NC(C(=O)NC(C(=O)C(C(=O)NC2CSSCC3C(=O)NC(C(=O)
NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(CSSCC(C(
=O)N5CCCC5C(=O)NC(C(=O)N1)CCCNC(=N)N)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)CNC4=O)CO)C(
C)C)C(=O)NC(C(=O)N3)CC(C)C)C)CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC
2=O)CCCNC(=N)N)CCCNC(=N)N)CC(=O)O)CO)CC(=O)O)CC6=CC=C(C=C6)O)CC(=O)N)CCCNC(=N)
N)CCCNC(=N)N)CCC(=O)N)CC(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 "CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H](C(=O)N
[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H]4
CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSC[C@@H](C(=O)N5CCC[C
@H]5C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC4
=O)CO)C(C)C)C(=O)N[C@H](C(=O)N3)CC(C)C)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=
O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCCNC(=N)N)CCCNC(=N)N)CC(=O)O)CO)CC(=
O)O)CC6=CC=C(C=C6)O)CC(=O)N)CCCNC(=N)N)CCCNC(=N)N)CCC(=O)N)CC(C)C"
},
{
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 { 154, 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 "3191.3874580"
}
},
count {
heavy-atom 218,
atom-chiral 26,
atom-chiral-def 26,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}