4-[(1S,2R,7S,10R,11S,14R,15R)-5-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-7,11-dihydroxy-2-{[(2-hydroxyethyl)imino]methyl}-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 194090
• Molecular Formular: C31H47NO9
• Molecular Mass: 577.70618
• Monoisotopic Mass: 577.32508209
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](CC(O[C@@H]4O[C@@H]([C@H]([C@H](C4)O)O)C)CC3)(CC[C@@H]12)O)C=NCCO)C)O
• Canonical SMILES: OCCN=C[C@@]12CCC(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[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O
• InChI: InChI=1S/C31H47NO9/c1-18-27(36)24(34)14-26(40-18)41-20-3-8-29(17-32-11-12-33)22-4-7-28(2)21(19-13-25(35)39-16-19)6-10-31(28,38)23(22)5-9-30(29,37)15-20/h13,17-18,20-24,26-27,33-34,36-38H,3-12,14-16H2,1-2H3/t18-,20?,21-,22+,23-,24+,26+,27-,28-,29+,30+,31+/m1/s1
• InChIKey: JVAQUBFZUTVVMY-DGPWJWBJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,7S,10R,11S,14R,15R)-5-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-7,11-dihydroxy-2-{[(2-hydroxyethyl)imino]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,7S,10R,11S,14R,15R)-5-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-7,11-dihydroxy-2-{[(2-hydroxyethyl)imino]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: 164250000
• PubChem CID: 16398237

CALCULATED PROPERTIES

• Acid pKa: 7.262344
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -0.44529107
• LogD (pH = 7.4): 0.11906554
• Log P: 0.25637338
• Molar Refractivity: 148.5219 cm^3
• Polarizability: 59.292515 Å^3
• Polar Surface Area: 158.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Z/E Isomers
• Classification: Derivatives & analogs of Natural Compounds