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

• ChemBase ID: 184719
• Molecular Formular: C30H40N2O8
• Molecular Mass: 556.6472
• Monoisotopic Mass: 556.27846625
• SMILES: [C@]12([C@H]([C@@H]3C(C(=O)O[C@H]3C[C@H](C2[C@H](C[C@@H]1OC(=O)C)OC(=O)C)C)CN1CCN(C(=O)c2ccccc2)CC1)O)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@@H](C2[C@]1(C)[C@@H](O)[C@H]1[C@H](C[C@H]2C)OC(=O)C1CN1CCN(CC1)C(=O)c1ccccc1)OC(=O)C
• InChI: InChI=1S/C30H40N2O8/c1-17-14-22-25(27(35)30(4)24(39-19(3)34)15-23(26(17)30)38-18(2)33)21(29(37)40-22)16-31-10-12-32(13-11-31)28(36)20-8-6-5-7-9-20/h5-9,17,21-27,35H,10-16H2,1-4H3/t17-,21?,22+,23+,24+,25-,26?,27+,30-/m1/s1
• InChIKey: OODLPYNTTOEQHX-GTPQRLINSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240629
• PubChem CID: 16396066

CALCULATED PROPERTIES

• Acid pKa: 14.287537
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.37339488
• LogD (pH = 7.4): 0.89104503
• Log P: 1.0007567
• Molar Refractivity: 143.8939 cm^3
• Polarizability: 57.12672 Å^3
• Polar Surface Area: 122.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds