(2R,15S)-6-chloro-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 182608
• Molecular Formular: C19H27ClO2
• Molecular Mass: 322.86948
• Monoisotopic Mass: 322.16995778
• SMILES: [C@@]12(C(=C(C(=O)CC2)Cl)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1Cl)CCC1C2CC[C@]2(C1CCC2O)C)C
• InChI: InChI=1S/C19H27ClO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-13,16,22H,3-10H2,1-2H3/t11?,12?,13?,16?,18-,19+/m1/s1
• InChIKey: KCZCIYZKSLLNNH-VNESTOBTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,15S)-6-chloro-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (2R,15S)-6-chloro-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one

Database IDs

• PubChem SID: 164238518
• PubChem CID: 16395485

CALCULATED PROPERTIES

• Acid pKa: 19.309576
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7543755
• LogD (pH = 7.4): 3.7543757
• Log P: 3.7543757
• Molar Refractivity: 89.2211 cm^3
• Polarizability: 35.096394 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds