4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-7,11-dihydroxy-2-{[(3-hydroxypropyl)imino]methyl}-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 208643
• Molecular Formular: C32H49NO9
• Molecular Mass: 591.73276
• Monoisotopic Mass: 591.34073215
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](O[C@@H]4O[C@@H]([C@H]([C@H](C4)O)O)C)CC3)(CC[C@@H]12)O)C=NCCCO)C)O
• Canonical SMILES: OCCCN=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[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O
• InChI: InChI=1S/C32H49NO9/c1-19-28(37)25(35)15-27(41-19)42-21-4-9-30(18-33-12-3-13-34)23-5-8-29(2)22(20-14-26(36)40-17-20)7-11-32(29,39)24(23)6-10-31(30,38)16-21/h14,18-19,21-25,27-28,34-35,37-39H,3-13,15-17H2,1-2H3/t19-,21+,22-,23+,24-,25+,27+,28-,29-,30+,31+,32+/m1/s1
• InChIKey: VAQVCNUMZITNLC-IKROTNDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-7,11-dihydroxy-2-{[(3-hydroxypropyl)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,5S,7S,10R,11S,14R,15R)-5-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-7,11-dihydroxy-2-{[(3-hydroxypropyl)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: 164264553
• PubChem CID: 16402353

CALCULATED PROPERTIES

• Acid pKa: 6.9168444
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -1.1005396
• LogD (pH = 7.4): 0.0017129267
• Log P: -0.0049609914
• Molar Refractivity: 153.3873 cm^3
• Polarizability: 61.124065 Å^3
• Polar Surface Area: 158.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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