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

• ChemBase ID: 119653
• Molecular Formular: C30H44O9
• Molecular Mass: 548.66496
• Monoisotopic Mass: 548.29853299
• SMILES: C12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@H]2[C@@]3(C(C[C@@H](O[C@@H]4O[C@@H]([C@H]([C@H](C4)OC)O)C)CC3)(CC[C@@H]12)O)C=O)C)O
• Canonical SMILES: CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(C2)(O)CC[C@@H]2[C@H]3CC[C@]3(C2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@@H]([C@H]1O)C
• InChI: InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19+,20-,21-,22-,23+,25+,26-,27-,28+,29?,30?/m1/s1
• InChIKey: XQCGNURMLWFQJR-IMXXTVJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,5S,10R,14R,15R)-7,11-dihydroxy-5-{[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-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: (1R,2S,5S,10R,14R,15R)-7,11-dihydroxy-5-{[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-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,8R,9R,10S,13R,17R)-5,14-dihydroxy-3-(((2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-13-methyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthrene-1 0-carbaldehyde

Database IDs

• PubChem SID: 162107714
• PubChem CID: 16394633

CALCULATED PROPERTIES

• Acid pKa: 7.182636
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.6792576
• LogD (pH = 7.4): 1.2658257
• Log P: 1.688176
• Molar Refractivity: 140.027 cm^3
• Polarizability: 56.244003 Å^3
• Polar Surface Area: 131.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false