2-[(E)-{[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-2-yl]methylidene}amino]acetonitrile

• ChemBase ID: 194324
• Molecular Formular: C25H34N2O5
• Molecular Mass: 442.54786
• Monoisotopic Mass: 442.2467722
• 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/CC#N)C)O
• Canonical SMILES: N#CC/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/C25H34N2O5/c1-22-6-3-19-20(25(22,31)9-5-18(22)16-12-21(29)32-14-16)4-8-24(30)13-17(28)2-7-23(19,24)15-27-11-10-26/h12,15,17-20,28,30-31H,2-9,11,13-14H2,1H3/b27-15+/t17-,18+,19-,20+,22+,23-,24-,25-/m0/s1
• InChIKey: YTBSWTZLBNCNMW-RNBMDMPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-{[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-2-yl]methylidene}amino]acetonitrile
• IUPAC Traditional name: 2-[(E)-{[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-2-yl]methylidene}amino]acetonitrile

Database IDs

• PubChem SID: 164250234
• PubChem CID: 16398296

CALCULATED PROPERTIES

• Acid pKa: 7.1829567
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.6162499
• LogD (pH = 7.4): 0.21805069
• Log P: 0.64060694
• Molar Refractivity: 117.9346 cm^3
• Polarizability: 46.129616 Å^3
• Polar Surface Area: 123.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds