2-[(1S,2S,7R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]-2-oxoethyl acetate

• ChemBase ID: 107292
• Molecular Formular: C23H34O5
• Molecular Mass: 390.51306
• Monoisotopic Mass: 390.24062419
• SMILES: CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• Canonical SMILES: O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)COC(=O)C)C)C
• InChI: InChI=1S/C23H34O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h15,17-19,27H,4-13H2,1-3H3/t15-,17-,18+,19+,21+,22+,23+/m1/s1
• InChIKey: SDSTWQKFZBIDEK-VBDJFXSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2S,7R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(1S,2S,7R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]-2-oxoethyl acetate
• Synonyms: PREGNANE-17 α,21-DIOL-3,20-DIONE-21-ACETATE

Database IDs

• CAS Number: 26439-43-0
• PubChem SID: 162093178
• PubChem CID: 21139576

CALCULATED PROPERTIES

• Acid pKa: 12.616943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.070891
• LogD (pH = 7.4): 3.0708883
• Log P: 3.070891
• Molar Refractivity: 104.1323 cm^3
• Polarizability: 41.72892 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203248

MP Biomedicals Rare Chemical collection