(1S,2R,10S,11S,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-one

• ChemBase ID: 284724
• Molecular Formular: C19H28O2
• Molecular Mass: 288.42442
• Monoisotopic Mass: 288.20893014
• SMILES: [C@@]12(C(=CC[C@H]3[C@@H]1CC[C@@]1([C@H]3CCC1=O)C)CC(CC2)O)C
• Canonical SMILES: OC1CC[C@]2(C(=CC[C@H]3[C@@H]2CC[C@@]2([C@H]3CCC2=O)C)C1)C
• InChI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13?,14-,15+,16+,18+,19-/m1/s1
• InChIKey: FMGSKLZLMKYGDP-ACSWZETESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-one
• IUPAC Traditional name: (1S,2R,10S,11S,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-one
• Synonyms: (1S,2R,10S,11S,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-one

Database IDs

• MDL Number: MFCD20731132
• PubChem SID: 180670255
• PubChem CID: 56828038

CALCULATED PROPERTIES

• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 18.20429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.361705
• LogD (pH = 7.4): 3.361705
• Log P: 3.361705
• Molar Refractivity: 84.6589 cm^3
• Polarizability: 33.260063 Å^3

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 3.069

Product Information

• Purity: 95%