Structural Complex
Chemical ID: A1CQ9
IUPAC Name: (3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl hydroxyacetate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CC[C@]23CCCCCC(CCC2)[C@H]13
InChI: InChI=1S/C14H22O/c15-12-7-10-14-8-3-1-2-5-11(13(12)14)6-4-9-14/h11,13H,1-10H2/t11-,13-,14+/m1/s1
InChI Key: QQWWGEGVUTXSPS-BNOWGMLFSA-N
Physiochemical Descriptor:
Formula: C22 H36 O5
Molecular weight: 380.518
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 2
Rotatable Bonds: 10
Heavy Atoms: 27
Systematic name
Program Version Descriptor
ACDLabs 14.52 (3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl hydroxyacetate
OpenEye OEToolkits 3.1.0.0 [(1~{S},2~{R},3~{S},4~{R},6~{R},7~{R},8~{R},14~{R})-4-ethyl-2,4,7,14-tetramethyl-3-oxidanyl-9-oxidanylidene-6-tricyclo[5.4.3.0^{1,8}]tetradecanyl] 2-oxidanylethanoate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 OCC(=O)OC1CC(C)(CC)C(O)C(C)C23CCC(=O)C3C1(C)C(C)CC2
InChI InChI 1.06 InChI=1S/C22H36O5/c1-6-20(4)11-16(27-17(25)12-23)21(5)13(2)7-9-22(14(3)19(20)26)10-8-15(24)18(21)22/h13-14,16,18-19,23,26H,6-12H2,1-5H3/t13-,14+,16-,18+,19+,20-,21+,22+/m1/s1
InChIKey InChI 1.06 RTOIPDPHQXGIRG-BKUNHTPHSA-N
SMILES_CANONICAL CACTVS 3.385 CC[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]23)[C@@H](C)[C@@H]1O
SMILES CACTVS 3.385 CC[C]1(C)C[CH](OC(=O)CO)[C]2(C)[CH](C)CC[C]3(CCC(=O)[CH]23)[CH](C)[CH]1O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC[C@@]1(C[C@H]([C@@]2([C@@H](CC[C@@]3([C@H]2C(=O)CC3)[C@H]([C@@H]1O)C)C)C)OC(=O)CO)C
SMILES OpenEye OEToolkits 3.1.0.0 CCC1(CC(C2(C(CCC3(C2C(=O)CC3)C(C1O)C)C)C)OC(=O)CO)C
Chemical Database Mapping
Database Reference ID
PubChem 93481438
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