(2S,15S)-14-{[(E)-[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino]methyl}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ol

• ChemBase ID: 195034
• Molecular Formular: C27H37Cl2NO2
• Molecular Mass: 478.49418
• Monoisotopic Mass: 477.22013479
• SMILES: [C@@]12(C(C3C([C@@]4(C(CC3)CCCC4)C)CC2)CCC1(C/N=C/c1c(c(cc(c1)Cl)Cl)O)O)C
• Canonical SMILES: Clc1cc(/C=N/CC2(O)CCC3[C@]2(C)CCC2C3CCC3[C@]2(C)CCCC3)c(c(c1)Cl)O
• InChI: InChI=1S/C27H37Cl2NO2/c1-25-10-4-3-5-18(25)6-7-20-21(25)8-11-26(2)22(20)9-12-27(26,32)16-30-15-17-13-19(28)14-23(29)24(17)31/h13-15,18,20-22,31-32H,3-12,16H2,1-2H3/b30-15+/t18?,20?,21?,22?,25-,26-,27?/m0/s1
• InChIKey: OAALXLVVEQAVAA-AMIWKEMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,15S)-14-{[(E)-[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino]methyl}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ol
• IUPAC Traditional name: (2S,15S)-14-{[(E)-[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino]methyl}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ol

Database IDs

• PubChem SID: 164250944
• PubChem CID: 16398480

CALCULATED PROPERTIES

• Acid pKa: 6.8881516
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 7.028089
• LogD (pH = 7.4): 6.5359435
• Log P: 7.0666757
• Molar Refractivity: 132.0686 cm^3
• Polarizability: 51.77988 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds