(2S,7S,15S)-14-[(cyanomethyl)(methyl)amino]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl 2-chloroacetate

• ChemBase ID: 185020
• Molecular Formular: C24H37ClN2O2
• Molecular Mass: 421.01578
• Monoisotopic Mass: 420.25435611
• SMILES: [C@@]12(C(C3C([C@@]4([C@H](CC(OC(=O)CCl)CC4)CC3)C)CC2)CCC1N(CC#N)C)C
• Canonical SMILES: N#CCN(C1CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)CCC(C2)OC(=O)CCl)C
• InChI: InChI=1S/C24H37ClN2O2/c1-23-10-8-17(29-22(28)15-25)14-16(23)4-5-18-19-6-7-21(27(3)13-12-26)24(19,2)11-9-20(18)23/h16-21H,4-11,13-15H2,1-3H3/t16-,17?,18?,19?,20?,21?,23-,24-/m0/s1
• InChIKey: JOKRPORJXQCDAP-QWDFFXJYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,7S,15S)-14-[(cyanomethyl)(methyl)amino]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl 2-chloroacetate
• IUPAC Traditional name: (2S,7S,15S)-14-[(cyanomethyl)(methyl)amino]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl 2-chloroacetate

Database IDs

• PubChem SID: 164240930
• PubChem CID: 16396158

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.447292
• LogD (pH = 7.4): 4.3824368
• Log P: 4.4269047
• Molar Refractivity: 115.3266 cm^3
• Polarizability: 45.9746 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds