4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-2-[(1E)-[2-(2-hydroxyethyl)hydrazin-1-ylidene]methyl]-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 208907
• Molecular Formular: C25H38N2O6
• Molecular Mass: 462.57902
• Monoisotopic Mass: 462.27298695
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@H](CC3)O)(CC[C@@H]12)O)/C=N/NCCO)C)O
• Canonical SMILES: OCCN/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
• InChI: InChI=1S/C25H38N2O6/c1-22-6-3-19-20(25(22,32)9-5-18(22)16-12-21(30)33-14-16)4-8-24(31)13-17(29)2-7-23(19,24)15-27-26-10-11-28/h12,15,17-20,26,28-29,31-32H,2-11,13-14H2,1H3/b27-15+/t17-,18+,19-,20+,22+,23-,24-,25-/m0/s1
• InChIKey: KRTLUNZEHYQHDL-RNBMDMPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-2-[(1E)-[2-(2-hydroxyethyl)hydrazin-1-ylidene]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)-5,7,11-trihydroxy-2-[(1E)-[2-(2-hydroxyethyl)hydrazin-1-ylidene]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: 164264817
• PubChem CID: 16402493

CALCULATED PROPERTIES

• Acid pKa: 7.1828656
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 0.09827955
• LogD (pH = 7.4): -0.30439112
• Log P: 0.11809704
• Molar Refractivity: 133.0779 cm^3
• Polarizability: 48.34018 Å^3
• Polar Surface Area: 131.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds