(2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 3-(3,5-dimethylpiperidin-1-yl)propanoate hydrochloride

• ChemBase ID: 212435
• Molecular Formular: C37H64ClNO2
• Molecular Mass: 590.36256
• Monoisotopic Mass: 589.46255797
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@@H](OC(=O)CCN3CC(CC(C3)C)C)CC4)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C.Cl
• Canonical SMILES: CC(CCC[C@H]([C@H]1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)CCN1CC(C)CC(C1)C)C)C.Cl
• InChI: InChI=1S/C37H63NO2.ClH/c1-25(2)9-8-10-28(5)32-13-14-33-31-12-11-29-22-30(15-18-36(29,6)34(31)16-19-37(32,33)7)40-35(39)17-20-38-23-26(3)21-27(4)24-38;/h11,25-28,30-34H,8-10,12-24H2,1-7H3;1H/t26?,27?,28-,30+,31?,32-,33?,34?,36+,37-;/m1./s1
• InChIKey: PGVVVEZLQSSQQT-WIMJZWJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3-(3,5-dimethylpiperidin-1-yl)propanoate hydrochloride
• IUPAC Traditional name: (2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3-(3,5-dimethylpiperidin-1-yl)propanoate hydrochloride

Database IDs

• PubChem SID: 164268345
• PubChem CID: 52994160

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.8995304
• LogD (pH = 7.4): 7.2451773
• Log P: 9.262837
• Molar Refractivity: 168.9816 cm^3
• Polarizability: 67.330284 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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