(1S,2S,5R,7R,10S,11S,14R,15S)-14-acetyl-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one

• ChemBase ID: 108085
• Molecular Formular: C21H32O4
• Molecular Mass: 348.47638
• Monoisotopic Mass: 348.2300595
• SMILES: O=C1[C@@H]2[C@]3(CC[C@@H](O)C[C@H]3CC[C@H]2[C@@H]2CC[C@](O)(C(=O)C)[C@@]2(C)C1)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C21H32O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-16,18,23,25H,4-11H2,1-3H3/t13-,14-,15+,16+,18-,19+,20+,21+/m1/s1
• InChIKey: AYEXSTRNLGYBSQ-YOBHSKELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R,7R,10S,11S,14R,15S)-14-acetyl-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one; (1S,2S,5R,7R,10S,11S,14R,15S)-14-acetyl-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-17-one
• IUPAC Traditional name: (1S,2S,5R,7R,10S,11S,14R,15S)-14-acetyl-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one; (1S,2S,5R,7R,10S,11S,14R,15S)-14-acetyl-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-17-one
• Synonyms: 3β,17α-DIHYDROXYPREGNANE-11,20-DIONE; 17α-Hydroxy-11-ketopregnanolone; 5β-Pregnane-3α,17α-diol-11,20-dione; 3α,17α-Dihydroxy-5β-pregnane-11,20-dione

Database IDs

• CAS Number: 641-78-1
• EC Number: 211-376-2
• PubChem SID: 162093566
• PubChem CID: 101817

CALCULATED PROPERTIES

• Acid pKa: 12.683785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3162622
• LogD (pH = 7.4): 2.31626
• Log P: 2.3162622
• Molar Refractivity: 94.974 cm^3
• Polarizability: 37.886864 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05206021

MP Biomedicals Rare Chemical collection