4-[(2R,5S,7S,11S,14R,15R)-5-{[(2R,3R,4R,5R)-6-({[(3S,4S,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 112520
• Molecular Formular: C35H54O14
• Molecular Mass: 698.79486
• Monoisotopic Mass: 698.35135641
• SMILES: CC1O[C@H](O)C[C@H](O)[C@@H]1OCC1O[C@@H](O[C@H]2CC[C@]3(CO)C4CC[C@]5(C)[C@H](CC[C@]5(O)C4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@@]12CC[C@@H](C[C@@]2(O)CCC2C1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1OC(CO[C@H]2[C@@H](O)C[C@H](OC2C)O)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C35H54O14/c1-17-30(23(37)12-26(39)47-17)46-15-24-27(40)28(41)29(42)31(49-24)48-19-3-8-33(16-36)21-4-7-32(2)20(18-11-25(38)45-14-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,17,19-24,26-31,36-37,39-44H,3-10,12-16H2,1-2H3/t17?,19-,20+,21?,22?,23-,24?,26-,27-,28+,29+,30+,31+,32+,33-,34-,35-/m0/s1
• InChIKey: FWXUQGTVECLNCB-IFIMPTMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R,5S,7S,11S,14R,15R)-5-{[(2R,3R,4R,5R)-6-({[(3S,4S,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-[(2R,5S,7S,11S,14R,15R)-5-{[(2R,3R,4R,5R)-6-({[(3S,4S,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5H-furan-2-one
• Synonyms: ERYSIMOSOL

Database IDs

• CAS Number: 11006-14-7
• PubChem SID: 162097496
• PubChem CID: 71299781

CALCULATED PROPERTIES

• Acid pKa: 7.182629
• H Acceptors: 13
• H Donor: 8
• LogD (pH = 5.5): -1.048552
• LogD (pH = 7.4): -1.4619945
• Log P: -1.0396336
• Molar Refractivity: 168.672 cm^3
• Polarizability: 68.62062 Å^3
• Polar Surface Area: 225.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05224507

MP Biomedicals Rare Chemical collection