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

• ChemBase ID: 192983
• Molecular Formular: C29H43NO9
• Molecular Mass: 549.65302
• Monoisotopic Mass: 549.29378196
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](OC4OC(C(C(C4)O)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)OC1CC(O)C(C(O1)C)O
• InChI: InChI=1S/C29H43NO9/c1-16-25(33)22(31)12-24(38-16)39-18-3-8-27(15-30-36)20-4-7-26(2)19(17-11-23(32)37-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-36H,3-10,12-14H2,1-2H3/b30-15+/t16?,18-,19+,20-,21+,22?,24?,25?,26+,27-,28-,29-/m0/s1
• InChIKey: IBMQXPXDNMNOFQ-TYRUAXQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-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)-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-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: 164248893
• PubChem CID: 16397970

CALCULATED PROPERTIES

• Acid pKa: 7.179789
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): 1.0451694
• LogD (pH = 7.4): 0.6276002
• Log P: 1.0545293
• Molar Refractivity: 139.0975 cm^3
• Polarizability: 55.70131 Å^3
• Polar Surface Area: 158.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds