1-[(1S,2S,5R,7S,10R,11S,14R,15S)-13-chloro-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethan-1-one

• ChemBase ID: 209116
• Molecular Formular: C21H33ClO3
• Molecular Mass: 368.93792
• Monoisotopic Mass: 368.2118226
• SMILES: [C@]12([C@](C(C[C@H]1[C@H]1[C@@H]([C@@]3([C@@H](CC1)C[C@@H](CC3)O)C)CC2)Cl)(C(=O)C)O)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC([C@]2(O)C(=O)C)Cl)C)C
• InChI: InChI=1S/C21H33ClO3/c1-12(23)21(25)18(22)11-17-15-5-4-13-10-14(24)6-8-19(13,2)16(15)7-9-20(17,21)3/h13-18,24-25H,4-11H2,1-3H3/t13-,14+,15+,16-,17-,18?,19-,20-,21+/m0/s1
• InChIKey: FCNFDODVDQKBAV-KRMDNODBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,2S,5R,7S,10R,11S,14R,15S)-13-chloro-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1S,2S,5R,7S,10R,11S,14R,15S)-13-chloro-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]ethanone

Database IDs

• PubChem SID: 164265026
• PubChem CID: 16402613

CALCULATED PROPERTIES

• Acid pKa: 11.889781
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5192008
• LogD (pH = 7.4): 3.519187
• Log P: 3.519201
• Molar Refractivity: 98.7192 cm^3
• Polarizability: 39.636574 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds