(2S,7R,10R,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-one

• ChemBase ID: 119022
• Molecular Formular: C19H30O
• Molecular Mass: 274.4409
• Monoisotopic Mass: 274.22966558
• SMILES: [C@@]12(C([C@H]3C([C@@]4([C@@H](CC3)CCCC4)C)CC2)CCC1=O)C
• Canonical SMILES: O=C1CCC2[C@]1(C)CCC1[C@H]2CC[C@@H]2[C@]1(C)CCCC2
• InChI: InChI=1S/C19H30O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h13-16H,3-12H2,1-2H3/t13-,14+,15?,16?,18+,19+/m1/s1
• InChIKey: YJDYCULVYZDESB-FIQMJVEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,7R,10R,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-one
• IUPAC Traditional name: (2S,7R,10R,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-one
• Synonyms: (5R,8R,10S,13S)-10,13-dimethyltetradecahydro-1H-cyclopenta[a]phenanthren-17(2H)-one

Database IDs

• PubChem SID: 162107770
• PubChem CID: 16394487

CALCULATED PROPERTIES

• Acid pKa: 19.96172
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.154003
• LogD (pH = 7.4): 5.154003
• Log P: 5.154003
• Molar Refractivity: 82.1394 cm^3
• Polarizability: 32.895966 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds