1-[(1S,2S,5R,7R,10R,11S,14R,15S)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethan-1-one

• ChemBase ID: 209442
• Molecular Formular: C21H34O3
• Molecular Mass: 334.49286
• Monoisotopic Mass: 334.25079495
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3([C@H](CC1)C[C@@H](CC3)O)C)CC2)(C(=O)C)O)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+,21+/m1/s1
• InChIKey: LKQDFQLSEHWIRK-UKBVDAKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,2S,5R,7R,10R,11S,14R,15S)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]ethan-1-one
• IUPAC Traditional name: 17α-hydroxypregnanolone

Database IDs

• PubChem SID: 164265352
• PubChem CID: 101773

CALCULATED PROPERTIES

• Acid pKa: 12.699647
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2395127
• LogD (pH = 7.4): 3.2395105
• Log P: 3.239513
• Molar Refractivity: 94.3067 cm^3
• Polarizability: 37.801956 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds