(1S,2S,5S,7S,10R,11S,14R,15R)-5-({2,2-dimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-6-yl}oxy)-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carbaldehyde

• ChemBase ID: 182978
• Molecular Formular: C31H44O9
• Molecular Mass: 560.67566
• Monoisotopic Mass: 560.29853299
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](OC4CC5OC(OC5CO4)(C)C)CC3)(CC[C@@H]12)O)C=O)C)O
• Canonical SMILES: O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)OC1OCC2C(C1)OC(O2)(C)C
• InChI: InChI=1S/C31H44O9/c1-27(2)39-23-13-26(37-16-24(23)40-27)38-19-4-9-29(17-32)21-5-8-28(3)20(18-12-25(33)36-15-18)7-11-31(28,35)22(21)6-10-30(29,34)14-19/h12,17,19-24,26,34-35H,4-11,13-16H2,1-3H3/t19-,20+,21-,22+,23?,24?,26?,28+,29-,30-,31-/m0/s1
• InChIKey: OKZZRPQCLDFIMW-FZUBLFBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,7S,10R,11S,14R,15R)-5-({2,2-dimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-6-yl}oxy)-7,11-dihydroxy-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: (1S,2S,5S,7S,10R,11S,14R,15R)-5-({2,2-dimethyl-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl}oxy)-7,11-dihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbaldehyde

Database IDs

• PubChem SID: 164238888
• PubChem CID: 16395582

CALCULATED PROPERTIES

• Acid pKa: 7.1826363
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.321981
• LogD (pH = 7.4): 1.9085495
• Log P: 2.3308992
• Molar Refractivity: 143.064 cm^3
• Polarizability: 57.42992 Å^3
• Polar Surface Area: 120.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds