Structural Complex
Chemical ID: A1I1A
IUPAC Name: (4~{a}~{R},10~{a}~{S})-1,1-dimethyl-5,6-bis(oxidanyl)-9-oxidanylidene-7-propan-2-yl-3,4,10,10~{a}-tetrahydro-2~{H}-phenanthrene-4~{a}-carboxylic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1C[C@H]2CCCCC2c2ccccc21
InChI: InChI=1S/C14H16O/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h3-4,7-8,10-11H,1-2,5-6,9H2/t10-,11+/m1/s1
InChI Key: KIZNQTIYWIVDBA-MNOVXSKESA-N
Physiochemical Descriptor:
Formula: C20 H26 O5
Molecular weight: 346.417
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 3
Rotatable Bonds: 8
Heavy Atoms: 25
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (4~{a}~{R},10~{a}~{S})-1,1-dimethyl-5,6-bis(oxidanyl)-9-oxidanylidene-7-propan-2-yl-3,4,10,10~{a}-tetrahydro-2~{H}-phenanthrene-4~{a}-carboxylic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C20H26O5/c1-10(2)11-8-12-13(21)9-14-19(3,4)6-5-7-20(14,18(24)25)15(12)17(23)16(11)22/h8,10,14,22-23H,5-7,9H2,1-4H3,(H,24,25)/t14-,20+/m0/s1
InChIKey InChI 1.06 GMLJOVLWUITZJA-VBKZILBWSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)c1cc2C(=O)C[C@H]3C(C)(C)CCC[C@]3(C(O)=O)c2c(O)c1O
SMILES CACTVS 3.385 CC(C)c1cc2C(=O)C[CH]3C(C)(C)CCC[C]3(C(O)=O)c2c(O)c1O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(C)c1cc2c(c(c1O)O)[C@]3(CCCC([C@@H]3CC2=O)(C)C)C(=O)O
SMILES OpenEye OEToolkits 2.0.7 CC(C)c1cc2c(c(c1O)O)C3(CCCC(C3CC2=O)(C)C)C(=O)O
Chemical Database Mapping
Database Reference ID
PubChem 13966137
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