(2R,2'R,15'S)-5'-methoxy-2',15'-dimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-5',7'-dien-17'-one

• ChemBase ID: 181950
• Molecular Formular: C21H28O3
• Molecular Mass: 328.44522
• Monoisotopic Mass: 328.20384476
• SMILES: [C@]12([C@]3(OC3)CCC1C1C([C@@]3(C(=CC1)C=C(CC3)OC)C)C(=O)C2)C
• Canonical SMILES: COC1=CC2=CCC3C([C@]2(CC1)C)C(=O)C[C@]1(C3CC[C@@]21CO2)C
• InChI: InChI=1S/C21H28O3/c1-19-8-6-14(23-3)10-13(19)4-5-15-16-7-9-21(12-24-21)20(16,2)11-17(22)18(15)19/h4,10,15-16,18H,5-9,11-12H2,1-3H3/t15?,16?,18?,19-,20-,21-/m0/s1
• InChIKey: AKWAWNXESMOSLR-SSALKEIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,2'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'-dien-17'-one
• IUPAC Traditional name: (2R,2'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'-dien-17'-one

Database IDs

• PubChem SID: 164237860
• PubChem CID: 16395326

CALCULATED PROPERTIES

• Acid pKa: 18.901773
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.581167
• LogD (pH = 7.4): 2.581167
• Log P: 2.581167
• Molar Refractivity: 95.0649 cm^3
• Polarizability: 36.735878 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds