(1S,2R,5S,10R,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,13-dien-5-yl 3-(3,3-dimethylpiperidin-1-yl)propanoate

• ChemBase ID: 210321
• Molecular Formular: C31H47NO3
• Molecular Mass: 481.70978
• Monoisotopic Mass: 481.35559437
• SMILES: [C@]12(C(=CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC1)C[C@@H](OC(=O)CCN1CC(CCC1)(C)C)CC3)C)CC2)C(=O)C)C
• Canonical SMILES: O=C(O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2C(=O)C)C)C1)C)CCN1CCCC(C1)(C)C
• InChI: InChI=1S/C31H47NO3/c1-21(33)25-9-10-26-24-8-7-22-19-23(11-15-30(22,4)27(24)12-16-31(25,26)5)35-28(34)13-18-32-17-6-14-29(2,3)20-32/h7,9,23-24,26-27H,6,8,10-20H2,1-5H3/t23-,24-,26-,27-,30-,31+/m0/s1
• InChIKey: XRKFVYSOSJXHRG-FYKWJRINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10R,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-5-yl 3-(3,3-dimethylpiperidin-1-yl)propanoate
• IUPAC Traditional name: (1S,2R,5S,10R,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-5-yl 3-(3,3-dimethylpiperidin-1-yl)propanoate

Database IDs

• PubChem SID: 164266231
• PubChem CID: 16403232

CALCULATED PROPERTIES

• Acid pKa: 19.657377
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4059172
• LogD (pH = 7.4): 4.010261
• Log P: 5.5947227
• Molar Refractivity: 142.9242 cm^3
• Polarizability: 56.070515 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds