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

• ChemBase ID: 118944
• Molecular Formular: C19H28O3
• Molecular Mass: 304.42382
• Monoisotopic Mass: 304.20384476
• SMILES: [C@@]12(C(=CC[C@@H]3C1CC[C@]1(C3CCC1=O)C)C[C@H](CC2)O)CO
• Canonical SMILES: OC[C@]12CC[C@@H](CC1=CC[C@@H]1C2CC[C@]2(C1CCC2=O)C)O
• InChI: InChI=1S/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h2,13-16,20-21H,3-11H2,1H3/t13-,14-,15?,16?,18-,19+/m0/s1
• InChIKey: SGYCSWPEAHDOHE-XAWPGXAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5S,10R,15S)-5-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-one
• IUPAC Traditional name: (2S,5S,10R,15S)-5-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-one
• Synonyms: (3S,8R,10S,13S)-3-hydroxy-10-(hydroxymethyl)-13-methyl-3,4,7,8,9,10,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17(2H)-one

Database IDs

• PubChem SID: 162107209
• PubChem CID: 16394478

CALCULATED PROPERTIES

• Acid pKa: 18.204174
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0809338
• LogD (pH = 7.4): 2.0809338
• Log P: 2.0809338
• Molar Refractivity: 86.4336 cm^3
• Polarizability: 33.878315 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds