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

• ChemBase ID: 207918
• Molecular Formular: C27H44ClNO3
• Molecular Mass: 466.09616
• Monoisotopic Mass: 465.30097195
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC(=O)CC4)CC3)C)CC2)CCC1OC(=O)CCN1CCCCC1)C.Cl
• Canonical SMILES: O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2OC(=O)CCN1CCCCC1)C)C.Cl
• InChI: InChI=1S/C27H43NO3.ClH/c1-26-13-10-20(29)18-19(26)6-7-21-22-8-9-24(27(22,2)14-11-23(21)26)31-25(30)12-17-28-15-4-3-5-16-28;/h19,21-24H,3-18H2,1-2H3;1H/t19-,21-,22-,23-,24?,26-,27-;/m0./s1
• InChIKey: CXDMPQPEZWTRAC-FLSDUVTLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263828
• PubChem CID: 52994037

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.734348
• LogD (pH = 7.4): 3.4042687
• Log P: 4.83126
• Molar Refractivity: 123.025 cm^3
• Polarizability: 49.176918 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds