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

• ChemBase ID: 209982
• Molecular Formular: C26H40ClNO3
• Molecular Mass: 450.0537
• Monoisotopic Mass: 449.26967183
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CCC1=O)C)C[C@@H](OC(=O)CCN1CCCC1)CC2)C.Cl
• Canonical SMILES: O=C(O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C)CCN1CCCC1.Cl
• InChI: InChI=1S/C26H39NO3.ClH/c1-25-12-9-19(30-24(29)11-16-27-14-3-4-15-27)17-18(25)5-6-20-21-7-8-23(28)26(21,2)13-10-22(20)25;/h5,19-22H,3-4,6-17H2,1-2H3;1H/t19-,20-,21-,22-,25-,26-;/m0./s1
• InChIKey: RTAOMGKIXNWZPV-IOUMRMLTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265892
• PubChem CID: 52994089

CALCULATED PROPERTIES

• Acid pKa: 19.957706
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1672525
• LogD (pH = 7.4): 2.78745
• Log P: 4.337139
• Molar Refractivity: 119.4798 cm^3
• Polarizability: 47.09391 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