2-[(1S,2S,7S,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]-2-oxoethyl acetate

• ChemBase ID: 110337
• Molecular Formular: C23H32O6
• Molecular Mass: 404.49658
• Monoisotopic Mass: 404.21988874
• SMILES: CC(=O)OCC(=O)[C@]1(CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C)O
• Canonical SMILES: O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@]2(O)C(=O)COC(=O)C)C)C
• InChI: InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h14,16-17,20,28H,4-12H2,1-3H3/t14-,16-,17-,20+,21-,22-,23-/m0/s1
• InChIKey: AZCNJEFLSOQGST-DYGPVGJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2S,7S,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]-2-oxoethyl acetate; 2-[(1S,2S,7S,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(1S,2S,7S,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]-2-oxoethyl acetate; 2-[(1S,2S,7S,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl acetate
• Synonyms: PREGNANE-17α,21-DIOL-3,11,20-TRIONE-21-ACETATE; 2-((5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate

Database IDs

• CAS Number: 3751-02-8
• EC Number: 223-152-1
• PubChem SID: 162095863
• PubChem CID: 11869566

CALCULATED PROPERTIES

• Acid pKa: 12.60116
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1476405
• LogD (pH = 7.4): 2.1476376
• Log P: 2.1476405
• Molar Refractivity: 104.7996 cm^3
• Polarizability: 41.83601 Å^3
• Polar Surface Area: 97.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214593

MP Biomedicals Rare Chemical collection