(2R,10R,14R,15S)-14-acetyl-14-(acetyloxy)-2,8,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-5-yl 3-(piperidin-1-yl)propanoate

• ChemBase ID: 207667
• Molecular Formular: C32H47NO5
• Molecular Mass: 525.71928
• Monoisotopic Mass: 525.34542361
• SMILES: C12=CC(OC(=O)CCN3CCCCC3)CC[C@@]1(C1[C@@H](C=C2C)C2[C@@]([C@@](CC2)(OC(=O)C)C(=O)C)(CC1)C)C
• Canonical SMILES: O=C(OC1CC[C@]2(C(=C1)C(=C[C@@H]1C2CC[C@]2(C1CC[C@]2(OC(=O)C)C(=O)C)C)C)C)CCN1CCCCC1
• InChI: InChI=1S/C32H47NO5/c1-21-19-25-26(10-14-31(5)27(25)11-15-32(31,22(2)34)38-23(3)35)30(4)13-9-24(20-28(21)30)37-29(36)12-18-33-16-7-6-8-17-33/h19-20,24-27H,6-18H2,1-5H3/t24?,25-,26?,27?,30-,31+,32+/m1/s1
• InChIKey: CYIQITBIFVVIGC-RMBUMQTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,10R,14R,15S)-14-acetyl-14-(acetyloxy)-2,8,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-5-yl 3-(piperidin-1-yl)propanoate
• IUPAC Traditional name: (2R,10R,14R,15S)-14-acetyl-14-(acetyloxy)-2,8,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-5-yl 3-(piperidin-1-yl)propanoate

Database IDs

• PubChem SID: 164263577
• PubChem CID: 16401895

CALCULATED PROPERTIES

• Acid pKa: 17.829681
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.615627
• LogD (pH = 7.4): 3.2735796
• Log P: 4.7324085
• Molar Refractivity: 148.9747 cm^3
• Polarizability: 58.668034 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds