Structural Complex
Chemical ID: A1JWE
IUPAC Name: (2~{S},6~{R})-6-[(8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1C=C2CC[C@H]3[C@@H]4CCCC4CC[C@@H]3C2CC1
InChI: InChI=1S/C17H24O/c18-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h10-11,14-17H,1-9H2/t11-,14+,15-,16-,17+/m0/s1
InChI Key: LWNIAOVFYCEEPT-MDBLMMRSSA-N
Physiochemical Descriptor:
Formula: C27 H42 O3
Molecular weight: 414.621
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 1
Rotatable Bonds: 10
Heavy Atoms: 30
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S},6~{R})-6-[(8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/t17-,18+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKey InChI 1.06 PSXQJZDFWDKBIP-KMPPVSSLSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@H](CCC[C@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SMILES CACTVS 3.385 C[CH](CCC[CH](C)C(O)=O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
SMILES OpenEye OEToolkits 2.0.7 CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Chemical Database Mapping
Database Reference ID
PubChem 16734910
ChEBI 71560
ZINC ZINC000095920574
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