7',19'-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3H-2'-oxaspiro[2-benzofuran-1,13'-pentacyclo[12.8.0.03,12.04,9.017,22]docosane]-1'(22'),3',5',7',9',11',14',16',18',20'-decaen-3-one

• ChemBase ID: 155415
• Molecular Formular: C40H36O15
• Molecular Mass: 756.70484
• Monoisotopic Mass: 756.20542045
• SMILES: c1ccc2c(c1)C(=O)OC12c2ccc3cc(ccc3c2Oc2c1ccc1c2ccc(c1)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O
• Canonical SMILES: OCC1OC(Oc2ccc3c(c2)ccc2c3Oc3c4ccc(cc4ccc3C32OC(=O)c2c3cccc2)OC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O
• InChI: InChI=1S/C40H36O15/c41-15-27-29(43)31(45)33(47)38(52-27)50-19-7-9-21-17(13-19)5-11-25-35(21)54-36-22-10-8-20(51-39-34(48)32(46)30(44)28(16-42)53-39)14-18(22)6-12-26(36)40(25)24-4-2-1-3-23(24)37(49)55-40/h1-14,27-34,38-39,41-48H,15-16H2
• InChIKey: VGPNCTSZSMPXDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7',19'-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3H-2'-oxaspiro[2-benzofuran-1,13'-pentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^7,^2^2]docosane]-1'(22'),3',5',7',9',11',14',16',18',20'-decaen-3-one
• IUPAC Traditional name: 7',19'-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2'-oxaspiro[2-benzofuran-1,13'-pentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^7,^2^2]docosane]-1'(22'),3',5',7',9',11',14',16',18',20'-decaen-3-one
• Synonyms: Naphthofluorescein di-(β-D-galactopyranoside)

Database IDs

• CAS Number: 133551-98-1
• MDL Number: MFCD00171389
• PubChem SID: 162249553; 24897907
• PubChem CID: 3373012

CALCULATED PROPERTIES

• Acid pKa: 11.899112
• H Acceptors: 13
• H Donor: 8
• LogD (pH = 5.5): 1.3231599
• LogD (pH = 7.4): 1.3231463
• Log P: 1.3231602
• Molar Refractivity: 188.4093 cm^3
• Polarizability: 76.611 Å^3
• Polar Surface Area: 234.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C40H36O15

DETAILS

Sigma Aldrich - N9643

Substrates
Fluorogenic substrate for β-galactosidase.