(2R,14R,15S)-14-acetyl-8-chloro-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-14-yl acetate

• ChemBase ID: 183991
• Molecular Formular: C23H31ClO4
• Molecular Mass: 406.94284
• Monoisotopic Mass: 406.19108715
• SMILES: C12=CC(CC[C@@]1(C1C(C=C2Cl)C2[C@@]([C@@](CC2)(OC(=O)C)C(=O)C)(CC1)C)C)O
• Canonical SMILES: OC1CC[C@]2(C(=C1)C(=CC1C2CC[C@]2(C1CC[C@]2(OC(=O)C)C(=O)C)C)Cl)C
• InChI: InChI=1S/C23H31ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,15-18,27H,5-10H2,1-4H3/t15?,16?,17?,18?,21-,22+,23+/m1/s1
• InChIKey: QQEHDZXXCDSAFE-GYXPTHJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,14R,15S)-14-acetyl-8-chloro-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-14-yl acetate
• IUPAC Traditional name: (2R,14R,15S)-14-acetyl-8-chloro-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-14-yl acetate

Database IDs

• PubChem SID: 164239901
• PubChem CID: 16395857

CALCULATED PROPERTIES

• Acid pKa: 14.856184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3058076
• LogD (pH = 7.4): 3.3058076
• Log P: 3.3058076
• Molar Refractivity: 109.987 cm^3
• Polarizability: 42.998856 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds