2-chloro-N-[(2S,7S,14R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]acetamide

• ChemBase ID: 189250
• Molecular Formular: C21H34ClNO2
• Molecular Mass: 367.95316
• Monoisotopic Mass: 367.22780701
• SMILES: [C@@]12(C(C3C([C@@]4([C@@H](CC3)CC(CC4)O)C)CC2)CC[C@H]1NC(=O)CCl)C
• Canonical SMILES: ClCC(=O)N[C@@H]1CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)CCC(C2)O
• InChI: InChI=1S/C21H34ClNO2/c1-20-9-7-14(24)11-13(20)3-4-15-16-5-6-18(23-19(25)12-22)21(16,2)10-8-17(15)20/h13-18,24H,3-12H2,1-2H3,(H,23,25)/t13-,14?,15?,16?,17?,18+,20-,21-/m0/s1
• InChIKey: HJBLTJMKWABGPD-ULDSNFROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(2S,7S,14R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(2S,7S,14R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]acetamide

Database IDs

• PubChem SID: 164245160
• PubChem CID: 16397285

CALCULATED PROPERTIES

• Acid pKa: 13.550178
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4530654
• LogD (pH = 7.4): 3.4530652
• Log P: 3.4530654
• Molar Refractivity: 100.4857 cm^3
• Polarizability: 40.144634 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds