(2R,10R,14R,15S)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate

• ChemBase ID: 199895
• Molecular Formular: C23H32O4
• Molecular Mass: 372.49778
• Monoisotopic Mass: 372.2300595
• SMILES: [C@]12([C@@](CCC1[C@H]1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)(OC(=O)C)C(=O)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1C2CC[C@]2(C1CC[C@]2(OC(=O)C)C(=O)C)C)C
• InChI: InChI=1S/C23H32O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h13,18-20H,5-12H2,1-4H3/t18-,19?,20?,21+,22+,23+/m1/s1
• InChIKey: VTHUYJIXSMGYOQ-JGFKNPNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,10R,14R,15S)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• IUPAC Traditional name: (2R,10R,14R,15S)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate

Database IDs

• PubChem SID: 164255805
• PubChem CID: 16399504

CALCULATED PROPERTIES

• Acid pKa: 17.806417
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8423047
• LogD (pH = 7.4): 3.8423047
• Log P: 3.8423047
• Molar Refractivity: 103.2568 cm^3
• Polarizability: 40.84742 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds