4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-[(1,3-dihydroxy-2-methylpropan-2-yl)imino]methyl]-5,7,11-trihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 209890
• Molecular Formular: C27H41NO7
• Molecular Mass: 491.61694
• Monoisotopic Mass: 491.28830266
• SMILES: [C@@]12([C@@](C[C@H](CC2)O)(CC[C@H]2[C@@]3([C@@]([C@@H](C4=CC(=O)OC4)CC3)(CC[C@H]12)C)O)O)/C=N/C(CO)(CO)C
• Canonical SMILES: OCC(/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)(CO)C
• InChI: InChI=1S/C27H41NO7/c1-23(15-29,16-30)28-14-25-8-3-18(31)12-26(25,33)9-5-21-20(25)4-7-24(2)19(6-10-27(21,24)34)17-11-22(32)35-13-17/h11,14,18-21,29-31,33-34H,3-10,12-13,15-16H2,1-2H3/b28-14+/t18-,19+,20-,21+,24+,25-,26-,27-/m0/s1
• InChIKey: HAWGRLFVADEMKL-AXSVAFJXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-[(1,3-dihydroxy-2-methylpropan-2-yl)imino]methyl]-5,7,11-trihydroxy-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)-2-[(1E)-[(1,3-dihydroxy-2-methylpropan-2-yl)imino]methyl]-5,7,11-trihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

Database IDs

• PubChem SID: 164265800
• PubChem CID: 16403012

CALCULATED PROPERTIES

• Acid pKa: 7.1860023
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.08223985
• LogD (pH = 7.4): -0.35957232
• Log P: 0.064814456
• Molar Refractivity: 129.7637 cm^3
• Polarizability: 51.226917 Å^3
• Polar Surface Area: 139.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds