(2S,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carbaldehyde

• ChemBase ID: 119051
• Molecular Formular: C23H32O6
• Molecular Mass: 404.49658
• Monoisotopic Mass: 404.21988874
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CCC2[C@@]3([C@@](C[C@H](CC3)O)(CC[C@@H]12)O)C=O)C)O
• Canonical SMILES: O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2C1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O
• InChI: InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17?,18+,20+,21-,22-,23-/m0/s1
• InChIKey: ODJLBQGVINUMMR-QSQRAYEHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbaldehyde
• IUPAC Traditional name: (2S,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbaldehyde
• Synonyms: (3S,5S,8R,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

Database IDs

• PubChem SID: 162107383
• PubChem CID: 9822514

CALCULATED PROPERTIES

• Acid pKa: 7.1826363
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.859419
• LogD (pH = 7.4): 0.44598752
• Log P: 0.86833715
• Molar Refractivity: 105.9169 cm^3
• Polarizability: 41.95525 Å^3
• Polar Surface Area: 104.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true