(3aS,4S,4aR,5S,7S,8R,9aS)-5-(acetyloxy)-4-hydroxy-4a,8-dimethyl-2-oxo-3-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-dodecahydroazuleno[6,5-b]furan-7-yl acetate

• ChemBase ID: 185017
• 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)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)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)C1CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)OC(=O)C
• InChI: InChI=1S/C30H40N2O8/c1-15-8-22-26(28(36)30(4)24(39-17(3)34)10-23(27(15)30)38-16(2)33)20(29(37)40-22)14-31-11-18-9-19(13-31)21-6-5-7-25(35)32(21)12-18/h5-7,15,18-20,22-24,26-28,36H,8-14H2,1-4H3/t15-,18?,19?,20?,22+,23+,24+,26-,27?,28+,30-/m1/s1
• InChIKey: XNZOOKULEFZSKF-AEROXFHCSA-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-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-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-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-decahydroazuleno[6,5-b]furan-7-yl acetate

Database IDs

• PubChem SID: 164240927
• PubChem CID: 16396157

CALCULATED PROPERTIES

• Acid pKa: 14.287538
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.024
• LogD (pH = 7.4): -1.3122283
• Log P: -0.014406718
• Molar Refractivity: 145.137 cm^3
• Polarizability: 56.87031 Å^3
• Polar Surface Area: 122.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds