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

• ChemBase ID: 184349
• 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](C2[C@H](C[C@@H]1OC(=O)C)OC(=O)C)C)CN1CCN(CC1)c1ccccc1)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)c1ccccc1)OC(=O)C
• InChI: InChI=1S/C29H40N2O7/c1-17-14-22-25(27(34)29(4)24(37-19(3)33)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: CXQCZSXZJZQIFQ-JGPKYKDXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240259
• PubChem CID: 16395947

CALCULATED PROPERTIES

• Acid pKa: 14.287537
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5119292
• LogD (pH = 7.4): 1.2289832
• 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