(1'S,2R,2'R,10'R,11'S,15'S)-5'-methoxy-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-5',7'-dien-5-one

• ChemBase ID: 119364
• Molecular Formular: C23H32O3
• Molecular Mass: 356.49838
• Monoisotopic Mass: 356.23514488
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@@]1([C@@]4(OC(=O)CC4)CC[C@@H]31)C)C=C(CC2)OC)C
• Canonical SMILES: COC1=CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CC[C@]21CCC(=O)O2)C
• InChI: InChI=1S/C23H32O3/c1-21-10-6-16(25-3)14-15(21)4-5-17-18(21)7-11-22(2)19(17)8-12-23(22)13-9-20(24)26-23/h4,14,17-19H,5-13H2,1-3H3/t17-,18+,19+,21+,22+,23-/m1/s1
• InChIKey: OKMHWOWJDRPCCT-PZCAJWILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2R,2'R,10'R,11'S,15'S)-5'-methoxy-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-5',7'-dien-5-one
• IUPAC Traditional name: (1'S,2R,2'R,10'R,11'S,15'S)-5'-methoxy-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-5',7'-dien-5-one
• Synonyms: (2'R,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-1,2,7,8,9,10,11,12,13,14,15,16-dodecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-5'(4'H)-one

Database IDs

• PubChem SID: 162107544
• PubChem CID: 7076528

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7009444
• LogD (pH = 7.4): 3.7009444
• Log P: 3.7009444
• Molar Refractivity: 103.6622 cm^3
• Polarizability: 40.41988 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true