2-[(1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl propanoate

• ChemBase ID: 210367
• Molecular Formular: C24H34O4
• Molecular Mass: 386.52436
• Monoisotopic Mass: 386.24570957
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CC[C@@H]1C(=O)COC(=O)CC)C
• Canonical SMILES: CCC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C24H34O4/c1-4-22(27)28-14-21(26)20-8-7-18-17-6-5-15-13-16(25)9-11-23(15,2)19(17)10-12-24(18,20)3/h13,17-20H,4-12,14H2,1-3H3/t17-,18-,19-,20+,23-,24-/m0/s1
• InChIKey: BWZVEHSYJINNGW-ZEQQQVMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl propanoate
• IUPAC Traditional name: 2-[(1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl propanoate

Database IDs

• PubChem SID: 164266277
• PubChem CID: 11876465

CALCULATED PROPERTIES

• Acid pKa: 17.18426
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4730177
• LogD (pH = 7.4): 4.4730177
• Log P: 4.4730177
• Molar Refractivity: 108.1859 cm^3
• Polarizability: 42.687153 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds