4-[(1S,2R,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-5-{[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2-[(1E)-(hydroxyimino)methyl]-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 185631
• Molecular Formular: C30H45NO9
• Molecular Mass: 563.6796
• Monoisotopic Mass: 563.30943203
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](O[C@@H]4O[C@@H]([C@H]([C@H](C4)OC)O)C)CC3)(CC[C@@H]12)O)/C=N/O)C)O
• Canonical SMILES: O/N=C/[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O
• InChI: InChI=1S/C30H45NO9/c1-17-26(33)23(37-3)13-25(39-17)40-19-4-9-28(16-31-36)21-5-8-27(2)20(18-12-24(32)38-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-36H,4-11,13-15H2,1-3H3/b31-16+/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28+,29+,30+/m1/s1
• InChIKey: PEPJAXXSCUKYOD-HMHREVCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-5-{[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2-[(1E)-(hydroxyimino)methyl]-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-5-{[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2-[(1E)-(hydroxyimino)methyl]-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

Database IDs

• PubChem SID: 164241541
• PubChem CID: 16396354

CALCULATED PROPERTIES

• Acid pKa: 7.179789
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): 1.6882958
• LogD (pH = 7.4): 1.2707268
• Log P: 1.6976558
• Molar Refractivity: 143.8487 cm^3
• Polarizability: 57.600986 Å^3
• Polar Surface Area: 147.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds