(2S,2'R,10'R,15'S)-5'-methoxy-2',15'-dimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-5',7'-diene

• ChemBase ID: 119289
• Molecular Formular: C21H30O2
• Molecular Mass: 314.4617
• Monoisotopic Mass: 314.2245802
• SMILES: [C@]12([C@@]3(OC3)CCC1[C@H]1C([C@@]3(C(=CC1)C=C(CC3)OC)C)CC2)C
• Canonical SMILES: COC1=CC2=CC[C@@H]3C([C@]2(CC1)C)CC[C@]1(C3CC[C@]21CO2)C
• InChI: InChI=1S/C21H30O2/c1-19-9-6-15(22-3)12-14(19)4-5-16-17(19)7-10-20(2)18(16)8-11-21(20)13-23-21/h4,12,16-18H,5-11,13H2,1-3H3/t16-,17?,18?,19+,20+,21-/m1/s1
• InChIKey: HECCEGWAJYZYKW-CPNQJYCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,2'R,10'R,15'S)-5'-methoxy-2',15'-dimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-5',7'-diene
• IUPAC Traditional name: (2S,2'R,10'R,15'S)-5'-methoxy-2',15'-dimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-5',7'-diene
• Synonyms: (2'S,8R,10R,13S)-3-methoxy-10,13-dimethyl-1,2,7,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-17,2'-oxirane]

Database IDs

• PubChem SID: 162107477
• PubChem CID: 16394518

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5044174
• LogD (pH = 7.4): 3.5044174
• Log P: 3.5044174
• Molar Refractivity: 94.3976 cm^3
• Polarizability: 36.671722 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true