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

• ChemBase ID: 209164
• Molecular Formular: C28H42ClNO3
• Molecular Mass: 476.09098
• Monoisotopic Mass: 475.28532189
• SMILES: [C@]12(C(=CC[C@H]1[C@H]1[C@@H]([C@@]3(C(C=C(OC(=O)CCN4CCCC4)CC3)CC1)C)CC2)C(=O)C)C.Cl
• Canonical SMILES: O=C(OC1=CC2[C@@](CC1)(C)[C@H]1CC[C@]3([C@H]([C@@H]1CC2)CC=C3C(=O)C)C)CCN1CCCC1.Cl
• InChI: InChI=1S/C28H41NO3.ClH/c1-19(30)23-8-9-24-22-7-6-20-18-21(32-26(31)12-17-29-15-4-5-16-29)10-13-27(20,2)25(22)11-14-28(23,24)3;/h8,18,20,22,24-25H,4-7,9-17H2,1-3H3;1H/t20?,22-,24-,25-,27-,28+;/m0./s1
• InChIKey: GPKZMCOHJANVCZ-FCTXTUEKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265074
• PubChem CID: 52994073

CALCULATED PROPERTIES

• Acid pKa: 19.65737
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2735008
• LogD (pH = 7.4): 2.8611727
• Log P: 4.480503
• Molar Refractivity: 130.0969 cm^3
• Polarizability: 50.539574 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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