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

• ChemBase ID: 208718
• Molecular Formular: C29H48ClNO3
• Molecular Mass: 494.14932
• Monoisotopic Mass: 493.33227208
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(CC(=O)CC4)CC3)C)CC2)CCC1OC(=O)CCN1CC(CC(C1)C)C)C.Cl
• Canonical SMILES: CC1CN(CCC(=O)OC2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CCC3[C@]2(C)CCC(=O)C3)CC(C1)C.Cl
• InChI: InChI=1S/C29H47NO3.ClH/c1-19-15-20(2)18-30(17-19)14-11-27(32)33-26-8-7-24-23-6-5-21-16-22(31)9-12-28(21,3)25(23)10-13-29(24,26)4;/h19-21,23-26H,5-18H2,1-4H3;1H/t19?,20?,21?,23-,24-,25-,26?,28-,29-;/m0./s1
• InChIKey: KBWDNZYPMYTLOC-JXOKHPBTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264628
• PubChem CID: 52994062

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.197899
• LogD (pH = 7.4): 3.5435457
• Log P: 5.561206
• Molar Refractivity: 131.9682 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

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