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

• ChemBase ID: 208369
• Molecular Formular: C33H45NO8
• Molecular Mass: 583.7123
• Monoisotopic Mass: 583.31451741
• 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/Cc1cc(c(c(c1)OC)OC)OC)C)O
• Canonical SMILES: COc1cc(C/N=C/[C@@]23CC[C@@H](C[C@@]3(O)CC[C@@H]3[C@@H]2CC[C@]2([C@]3(O)CC[C@@H]2C2=CC(=O)OC2)C)O)cc(c1OC)OC
• InChI: InChI=1S/C33H45NO8/c1-30-9-6-24-25(33(30,38)12-8-23(30)21-15-28(36)42-18-21)7-11-32(37)16-22(35)5-10-31(24,32)19-34-17-20-13-26(39-2)29(41-4)27(14-20)40-3/h13-15,19,22-25,35,37-38H,5-12,16-18H2,1-4H3/b34-19+/t22-,23+,24-,25+,30+,31-,32-,33-/m0/s1
• InChIKey: XSVLJDXXHYPGBB-XHDUVMLNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264279
• PubChem CID: 16402211

CALCULATED PROPERTIES

• Acid pKa: 7.2328706
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.5091355
• LogD (pH = 7.4): 1.9027491
• Log P: 2.0629914
• Molar Refractivity: 156.8729 cm^3
• Polarizability: 61.58671 Å^3
• Polar Surface Area: 127.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds