(1R,2S,6S,9S,10S,11S,14S,15S,18S,23R,24S)-17,17,20-trichloro-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-10-ol

• ChemBase ID: 204250
• Molecular Formular: C27H42Cl3NO
• Molecular Mass: 502.98748
• Monoisotopic Mass: 501.23319801
• SMILES: N12[C@H]([C@]([C@@H]3[C@H]([C@H]4[C@H]([C@H]5[C@@H]([C@@]6([C@@H](C(C5)(Cl)Cl)CC(CC6)Cl)C)C4)CC3)C1)(O)C)CC[C@@H](C2)C
• Canonical SMILES: ClC1CC[C@]2([C@H](C1)C(Cl)(Cl)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)C
• InChI: InChI=1S/C27H42Cl3NO/c1-15-4-7-24-26(3,32)21-6-5-17-18(20(21)14-31(24)13-15)11-22-19(17)12-27(29,30)23-10-16(28)8-9-25(22,23)2/h15-24,32H,4-14H2,1-3H3/t15-,16?,17+,18+,19-,20-,21-,22-,23-,24-,25+,26-/m0/s1
• InChIKey: SJFDHZXYUNDKRM-DVZVHNFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6S,9S,10S,11S,14S,15S,18S,23R,24S)-17,17,20-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: (1R,2S,6S,9S,10S,11S,14S,15S,18S,23R,24S)-17,17,20-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: 164260160
• PubChem CID: 16401094

CALCULATED PROPERTIES

• Acid pKa: 14.198716
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5548568
• LogD (pH = 7.4): 3.0478861
• Log P: 6.0443873
• Molar Refractivity: 135.1428 cm^3
• Polarizability: 53.709568 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds