(1S,2S,5S,7S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl 3-(3,3-dimethylpiperidin-1-yl)propanoate

• ChemBase ID: 209803
• Molecular Formular: C29H47NO3
• Molecular Mass: 457.68838
• Monoisotopic Mass: 457.35559437
• SMILES: [C@]12([C@@H]3[C@H]([C@H]4[C@@](C(=O)CC4)(CC3)C)CC[C@H]1C[C@@H](OC(=O)CCN1CC(CCC1)(C)C)CC2)C
• Canonical SMILES: O=C(O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C)CCN1CCCC(C1)(C)C
• InChI: InChI=1S/C29H47NO3/c1-27(2)13-5-16-30(19-27)17-12-26(32)33-21-10-14-28(3)20(18-21)6-7-22-23-8-9-25(31)29(23,4)15-11-24(22)28/h20-24H,5-19H2,1-4H3/t20-,21-,22-,23-,24-,28-,29-/m0/s1
• InChIKey: GIIVITVBAYMKJG-IWIWXMQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,7S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl 3-(3,3-dimethylpiperidin-1-yl)propanoate
• IUPAC Traditional name: (1S,2S,5S,7S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl 3-(3,3-dimethylpiperidin-1-yl)propanoate

Database IDs

• PubChem SID: 164265713
• PubChem CID: 16402966

CALCULATED PROPERTIES

• Acid pKa: 19.96172
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7414556
• LogD (pH = 7.4): 4.3457994
• Log P: 5.930261
• Molar Refractivity: 132.1005 cm^3
• Polarizability: 52.862362 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds