methyl (1'S,2R,2'R,9'R,10'S,11'S,15'S,17'R)-17'-hydroxy-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-6'-ene-9'-carboxylate

• ChemBase ID: 288239
• Molecular Formular: C24H32O6
• Molecular Mass: 416.50728
• Monoisotopic Mass: 416.21988874
• SMILES: O=C([C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2[C@H](O)C[C@]3(C)[C@@]4(OC(=O)CC4)CC[C@H]3[C@H]12)OC
• Canonical SMILES: COC(=O)[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@]3([C@]1(C[C@H]2O)C)CCC(=O)O3)C
• InChI: InChI=1S/C24H32O6/c1-22-7-4-14(25)10-13(22)11-15(21(28)29-3)19-16-5-8-24(9-6-18(27)30-24)23(16,2)12-17(26)20(19)22/h10,15-17,19-20,26H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,20+,22+,23+,24-/m1/s1
• InChIKey: ZYDNRZOTRVTMRC-IIYDDONESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1'S,2R,2'R,9'R,10'S,11'S,15'S,17'R)-17'-hydroxy-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-ene-9'-carboxylate
• IUPAC Traditional name: methyl (1'S,2R,2'R,9'R,10'S,11'S,15'S,17'R)-17'-hydroxy-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-ene-9'-carboxylate
• Synonyms: 11-A-Hydroxy canrenone methyl ester

Database IDs

• CAS Number: 192704-56-6
• PubChem SID: 180673770
• PubChem CID: 637221

CALCULATED PROPERTIES

• Acid pKa: 14.842006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0171943
• LogD (pH = 7.4): 2.017194
• Log P: 2.0171943
• Molar Refractivity: 108.9677 cm^3
• Polarizability: 43.317135 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%