(2R,10R,15S)-5-methoxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-5,7-dien-14-one

• ChemBase ID: 119026
• Molecular Formular: C20H28O2
• Molecular Mass: 300.43512
• Monoisotopic Mass: 300.20893014
• SMILES: [C@@]12(C(=CC[C@@H]3C1CC[C@]1(C3CCC1=O)C)C=C(CC2)OC)C
• Canonical SMILES: COC1=CC2=CC[C@@H]3C([C@]2(CC1)C)CC[C@]1(C3CCC1=O)C
• InChI: InChI=1S/C20H28O2/c1-19-10-8-14(22-3)12-13(19)4-5-15-16-6-7-18(21)20(16,2)11-9-17(15)19/h4,12,15-17H,5-11H2,1-3H3/t15-,16?,17?,19-,20-/m0/s1
• InChIKey: WSIQEGIPGPEMTC-ZVWUZSKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,10R,15S)-5-methoxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-one
• IUPAC Traditional name: (2R,10R,15S)-5-methoxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-one
• Synonyms: (8R,10R,13S)-3-methoxy-10,13-dimethyl-7,8,9,10,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17(2H)-one

Database IDs

• PubChem SID: 162107771
• PubChem CID: 16394488

CALCULATED PROPERTIES

• Acid pKa: 19.9577
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.672575
• LogD (pH = 7.4): 3.672575
• Log P: 3.672575
• Molar Refractivity: 90.9035 cm^3
• Polarizability: 34.93832 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds