(3aR,4S,4aS,5S,7S,8R,9aS)-7-(acetyloxy)-5-hydroxy-4a,8-dimethyl-2-oxo-3-[(4-phenylpiperazin-1-yl)methyl]-dodecahydroazuleno[6,5-b]furan-4-yl acetate

• ChemBase ID: 221139
• Molecular Formular: C29H40N2O7
• Molecular Mass: 528.6371
• Monoisotopic Mass: 528.28355163
• SMILES: [C@@]12([C@H]([C@@H]3C(C(=O)O[C@H]3C[C@H](C1[C@H](C[C@@H]2O)OC(=O)C)C)CN1CCN(CC1)c1ccccc1)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)C2CN2CCN(CC2)c2ccccc2)C[C@H](C2[C@@]1(C)[C@@H](O)C[C@@H]2OC(=O)C)C
• InChI: InChI=1S/C29H40N2O7/c1-17-14-22-25(27(37-19(3)33)29(4)24(34)15-23(26(17)29)36-18(2)32)21(28(35)38-22)16-30-10-12-31(13-11-30)20-8-6-5-7-9-20/h5-9,17,21-27,34H,10-16H2,1-4H3/t17-,21?,22+,23+,24+,25-,26?,27+,29-/m1/s1
• InChIKey: AOTYYZLJECCICM-JGPKYKDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4S,4aS,5S,7S,8R,9aS)-7-(acetyloxy)-5-hydroxy-4a,8-dimethyl-2-oxo-3-[(4-phenylpiperazin-1-yl)methyl]-dodecahydroazuleno[6,5-b]furan-4-yl acetate
• IUPAC Traditional name: (3aR,4S,4aS,5S,7S,8R,9aS)-7-(acetyloxy)-5-hydroxy-4a,8-dimethyl-2-oxo-3-[(4-phenylpiperazin-1-yl)methyl]-decahydroazuleno[6,5-b]furan-4-yl acetate

Database IDs

• PubChem SID: 164277049
• PubChem CID: 42648735

CALCULATED PROPERTIES

• Acid pKa: 14.531759
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.78182256
• LogD (pH = 7.4): 0.99158907
• Log P: 1.8108082
• Molar Refractivity: 139.4507 cm^3
• Polarizability: 55.399208 Å^3
• Polar Surface Area: 105.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds