1-[(1S,2R,5R,7R,8S,10R,11S,14S,15S)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethan-1-one

• ChemBase ID: 110336
• Molecular Formular: C21H34O3
• Molecular Mass: 334.49286
• Monoisotopic Mass: 334.25079495
• SMILES: O=C(C)[C@@H]1[C@]2(CC[C@H]3[C@@H](C[C@H](O)[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]2CC1)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
• InChI: InChI=1S/C21H34O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h13-19,23-24H,4-11H2,1-3H3/t13-,14+,15-,16+,17+,18+,19+,20-,21-/m1/s1
• InChIKey: HHUZGDMRRLQZIQ-PXWUZWBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,2R,5R,7R,8S,10R,11S,14S,15S)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethan-1-one
• IUPAC Traditional name: diolone
• Synonyms: 3α,6α-DIHYDROXYPREGNAN-20-ONE

Database IDs

• CAS Number: 570-78-5
• PubChem SID: 162096405
• PubChem CID: 101774

CALCULATED PROPERTIES

• Acid pKa: 14.751578
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.678173
• LogD (pH = 7.4): 2.678173
• Log P: 2.678173
• Molar Refractivity: 94.4992 cm^3
• Polarizability: 37.801956 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214592

MP Biomedicals Rare Chemical collection