9-[(2R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-hydroxy-3-methylbutoxy]-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 304550
• Molecular Formular: C27H34O15
• Molecular Mass: 598.54986
• Monoisotopic Mass: 598.18977039
• SMILES: c12c(c(c3c(c1)ccc(=O)o3)OC[C@H](C(C)(C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]1OC[C@@]([C@H]1O)(CO)O)O)occ2
• Canonical SMILES: OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OC([C@@H](COc2c3occc3cc3c2oc(=O)cc3)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C27H34O15/c1-26(2,15(29)9-37-22-20-13(5-6-36-20)7-12-3-4-16(30)41-21(12)22)42-24-19(33)18(32)17(31)14(40-24)8-38-25-23(34)27(35,10-28)11-39-25/h3-7,14-15,17-19,23-25,28-29,31-35H,8-11H2,1-2H3/t14-,15-,17-,18+,19-,23+,24+,25-,27-/m1/s1
• InChIKey: AGQARHVGJIEPHM-PMTISCEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-hydroxy-3-methylbutoxy]-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 9-[(2R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one

Database IDs

• CAS Number: 765316-44-7

CALCULATED PROPERTIES

• Acid pKa: 11.691805
• H Acceptors: 13
• H Donor: 7
• LogD (pH = 5.5): -1.8858085
• LogD (pH = 7.4): -1.8858304
• Log P: -1.8858082
• Molar Refractivity: 137.2482 cm^3
• Polarizability: 56.211555 Å^3
• Polar Surface Area: 227.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder