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

• ChemBase ID: 184212
• Molecular Formular: C30H40N2O5
• Molecular Mass: 508.649
• Monoisotopic Mass: 508.29372239
• 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/NCc1ccccc1)C)O
• Canonical SMILES: O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)/C=N/NCc1ccccc1
• InChI: InChI=1S/C30H40N2O5/c1-27-11-8-24-25(30(27,36)14-10-23(27)21-15-26(34)37-18-21)9-13-29(35)16-22(33)7-12-28(24,29)19-32-31-17-20-5-3-2-4-6-20/h2-6,15,19,22-25,31,33,35-36H,7-14,16-18H2,1H3/b32-19+/t22-,23+,24-,25+,27+,28-,29-,30-/m0/s1
• InChIKey: FYUXEMMUHOXKDQ-XQLKSBPOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-(2-benzylhydrazin-1-ylidene)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)-(2-benzylhydrazin-1-ylidene)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: 164240122
• PubChem CID: 16395916

CALCULATED PROPERTIES

• Acid pKa: 7.1828904
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.5116844
• LogD (pH = 7.4): 2.110169
• Log P: 2.5326722
• Molar Refractivity: 151.3982 cm^3
• Polarizability: 55.422302 Å^3
• Polar Surface Area: 111.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds