4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-2-[(1E)-[(prop-2-en-1-yl)imino]methyl]tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 209429
• Molecular Formular: C32H47NO8
• Molecular Mass: 573.71748
• Monoisotopic Mass: 573.33016747
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](OC4OC(C(C(C4)O)O)C)CC3)(CC[C@@H]12)O)/C=N/CC=C)C)O
• Canonical SMILES: C=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)OC1CC(O)C(C(O1)C)O
• InChI: InChI=1S/C32H47NO8/c1-4-13-33-18-30-10-5-21(41-27-15-25(34)28(36)19(2)40-27)16-31(30,37)11-7-24-23(30)6-9-29(3)22(8-12-32(24,29)38)20-14-26(35)39-17-20/h4,14,18-19,21-25,27-28,34,36-38H,1,5-13,15-17H2,2-3H3/b33-18+/t19?,21-,22+,23-,24+,25?,27?,28?,29+,30-,31-,32-/m0/s1
• InChIKey: OCOPISHUWCHCIR-KUXMVQDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-2-[(1E)-[(prop-2-en-1-yl)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-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-2-[(1E)-(prop-2-en-1-ylimino)methyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

Database IDs

• PubChem SID: 164265339
• PubChem CID: 16402772

CALCULATED PROPERTIES

• Acid pKa: 7.296128
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 0.8193447
• LogD (pH = 7.4): 1.5182756
• Log P: 1.631228
• Molar Refractivity: 151.3923 cm^3
• Polarizability: 60.223858 Å^3
• Polar Surface Area: 138.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds