4-[(2S,15R)-5,11-dihydroxy-2-[(1E)-(hydroxyimino)methyl]-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 181202
• Molecular Formular: C23H31NO5
• Molecular Mass: 401.49594
• Monoisotopic Mass: 401.2202231
• SMILES: C12([C@@](C(C3=CC(=O)OC3)CC2)(CCC2[C@@]3(C(=CC(CC3)O)CCC12)/C=N/O)C)O
• Canonical SMILES: O/N=C/[C@]12CCC(C=C1CCC1C2CC[C@]2(C1(O)CCC2C1=CC(=O)OC1)C)O
• InChI: InChI=1S/C23H31NO5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24-28)23(21,27)9-6-17(21)14-10-20(26)29-12-14/h10-11,13,16-19,25,27-28H,2-9,12H2,1H3/b24-13+/t16?,17?,18?,19?,21-,22-,23?/m1/s1
• InChIKey: HSAWPLMZZCZALC-ZHNXZRGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S,15R)-5,11-dihydroxy-2-[(1E)-(hydroxyimino)methyl]-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-[(2S,15R)-5,11-dihydroxy-2-[(1E)-(hydroxyimino)methyl]-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-5H-furan-2-one

Database IDs

• PubChem SID: 164237112
• PubChem CID: 16395151

CALCULATED PROPERTIES

• Acid pKa: 7.1812954
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8506563
• LogD (pH = 7.4): 1.4357178
• Log P: 1.8602387
• Molar Refractivity: 108.9501 cm^3
• Polarizability: 42.414597 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds