(6S,9S,10S,11S,14S,23R,24S)-19,19,20-trichloro-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-10-ol

• ChemBase ID: 182305
• Molecular Formular: C27H42Cl3NO
• Molecular Mass: 502.98748
• Monoisotopic Mass: 501.23319801
• SMILES: [C@]12([C@@H]3C([C@H]4C(C5[C@@H]([C@@]([C@H]6N(C5)C[C@H](CC6)C)(O)C)CC4)C3)CCC1C(C(CC2)Cl)(Cl)Cl)C
• Canonical SMILES: C[C@H]1CC[C@@H]2N(C1)CC1[C@@H]([C@]2(C)O)CC[C@@H]2C1C[C@H]1C2CCC2[C@]1(C)CCC(C2(Cl)Cl)Cl
• InChI: InChI=1S/C27H42Cl3NO/c1-15-4-9-24-26(3,32)20-7-5-16-17-6-8-22-25(2,11-10-23(28)27(22,29)30)21(17)12-18(16)19(20)14-31(24)13-15/h15-24,32H,4-14H2,1-3H3/t15-,16-,17?,18?,19?,20-,21-,22?,23?,24-,25+,26-/m0/s1
• InChIKey: ODWXWMUBXIPATR-PBSUIKHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S,9S,10S,11S,14S,23R,24S)-19,19,20-trichloro-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0^2,^1^1.0^4,^9.0^1^5,^2^4.0^1^8,^2^3]pentacosan-10-ol
• IUPAC Traditional name: (6S,9S,10S,11S,14S,23R,24S)-19,19,20-trichloro-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0^2,^1^1.0^4,^9.0^1^5,^2^4.0^1^8,^2^3]pentacosan-10-ol

Database IDs

• PubChem SID: 164238215
• PubChem CID: 16395412

CALCULATED PROPERTIES

• Acid pKa: 14.198716
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0953732
• LogD (pH = 7.4): 3.5884025
• Log P: 6.5849037
• Molar Refractivity: 134.7244 cm^3
• Polarizability: 53.711388 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds