Structural Complex
Chemical ID: A1CGZ
IUPAC Name: Tigogenin
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C1CC[C@@]2(C[C@@H]3C4CC[C@@H]5C6CCCC[C@@H]6CC[C@H]5[C@@H]4C[C@@H]3O2)OC1
InChI: InChI=1S/C23H36O2/c1-2-6-16-15(5-1)7-8-18-17(16)9-10-19-20(18)13-22-21(19)14-23(25-22)11-3-4-12-24-23/h15-22H,1-14H2/t15-,16+,17-,18-,19+,20+,21-,22+,23-/m1/s1
InChI Key: GUNGRVJYWMTRBW-DRQRWKSNSA-N
Physiochemical Descriptor:
Formula: C27 H44 O3
Molecular weight: 416.636
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 1
Rotatable Bonds: 5
Heavy Atoms: 30
Systematic name
Program Version Descriptor
ACDLabs 14.52 (10xi,22xi,25R)-5beta,13xi,14beta,17beta-spirostan-3beta-ol
OpenEye OEToolkits 3.1.0.0 (1~{R},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},16~{S},18~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-16-ol
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC23C)OC21CCC(C)CO2
InChI InChI 1.06 InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
InChIKey InChI 1.06 GMBQZIIUCVWOCD-MFRNJXNGSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C
SMILES CACTVS 3.385 C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC[CH]6C[CH](O)CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1
SMILES OpenEye OEToolkits 3.1.0.0 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)OC1
Chemical Database Mapping
Database Reference ID
PubChem 99516
ChEBI 9595
ZINC ZINC000008234227
SureChEMBL SCHEMBL330309
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