(1S,2R,5R,10R,11S,14R,15S)-14-acetyl-14-(acetyloxy)-8-chloro-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-5-yl butanoate

• ChemBase ID: 209013
• Molecular Formular: C27H37ClO5
• Molecular Mass: 477.03268
• Monoisotopic Mass: 476.23295196
• SMILES: C12=C[C@H](OC(=O)CCC)CC[C@@]1([C@@H]1[C@@H](C=C2Cl)[C@H]2[C@@]([C@@](CC2)(OC(=O)C)C(=O)C)(CC1)C)C
• Canonical SMILES: CCCC(=O)O[C@@H]1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)Cl)C
• InChI: InChI=1S/C27H37ClO5/c1-6-7-24(31)32-18-8-11-25(4)20-9-12-26(5)21(19(20)15-23(28)22(25)14-18)10-13-27(26,16(2)29)33-17(3)30/h14-15,18-21H,6-13H2,1-5H3/t18-,19-,20+,21+,25-,26+,27+/m1/s1
• InChIKey: WMNKNTNQPACBNC-LIHONZMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5R,10R,11S,14R,15S)-14-acetyl-14-(acetyloxy)-8-chloro-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-5-yl butanoate
• IUPAC Traditional name: (1S,2R,5R,10R,11S,14R,15S)-14-acetyl-14-(acetyloxy)-8-chloro-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-5-yl butanoate

Database IDs

• PubChem SID: 164264923
• PubChem CID: 16402548

CALCULATED PROPERTIES

• Acid pKa: 17.829681
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8920374
• LogD (pH = 7.4): 4.8920374
• Log P: 4.8920374
• Molar Refractivity: 128.3664 cm^3
• Polarizability: 50.514896 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds