7',19'-dihydroxy-3-oxo-3H-2'-oxaspiro[2-benzofuran-1,13'-pentacyclo[12.8.0.03,12.04,9.017,22]docosane]-1'(14'),3',5',7',9',11',15',17',19',21'-decaene-5-carboxylic acid; 7',19'-dihydroxy-3-oxo-3H-2'-oxaspiro[2-benzofuran-1,13'-pentacyclo[12.8.0.03,12.04,9.017,22]docosane]-1'(14'),3',5',7',9',11',15',17',19',21'-decaene-6-carboxylic acid

• ChemBase ID: 156012
• Molecular Formular: C58H32O14
• Molecular Mass: 952.86628
• Monoisotopic Mass: 952.1792057
• SMILES: c1cc2c(c3c1cc(cc3)O)Oc1c3ccc(cc3ccc1C12c2ccc(cc2C(=O)O1)C(=O)O)O.c1cc2c(c3c1cc(cc3)O)Oc1c3ccc(cc3ccc1C12c2cc(ccc2C(=O)O1)C(=O)O)O
• Canonical SMILES: Oc1ccc2c(c1)ccc1c2Oc2c3ccc(cc3ccc2C21OC(=O)c1c2cc(cc1)C(=O)O)O.Oc1ccc2c(c1)ccc1c2Oc2c3ccc(cc3ccc2C21OC(=O)c1c2ccc(c1)C(=O)O)O
• InChI: InChI=1S/2C29H16O7/c30-17-4-6-19-14(11-17)1-9-23-25(19)35-26-20-7-5-18(31)12-15(20)2-10-24(26)29(23)22-8-3-16(27(32)33)13-21(22)28(34)36-29;30-17-4-7-19-14(11-17)2-9-22-25(19)35-26-20-8-5-18(31)12-15(20)3-10-23(26)29(22)24-13-16(27(32)33)1-6-21(24)28(34)36-29/h2*1-13,30-31H,(H,32,33)
• InChIKey: ANUHNEJUELPITC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7',19'-dihydroxy-3-oxo-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'(14'),3',5',7',9',11',15',17',19',21'-decaene-5-carboxylic acid; 7',19'-dihydroxy-3-oxo-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'(14'),3',5',7',9',11',15',17',19',21'-decaene-6-carboxylic acid
• IUPAC Traditional name: 7',19'-dihydroxy-3-oxo-2'-oxaspiro[2-benzofuran-1,13'-pentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^7,^2^2]docosane]-1'(14'),3',5',7',9',11',15',17',19',21'-decaene-5-carboxylic acid; 7',19'-dihydroxy-3-oxo-2'-oxaspiro[2-benzofuran-1,13'-pentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^7,^2^2]docosane]-1'(14'),3',5',7',9',11',15',17',19',21'-decaene-6-carboxylic acid
• Synonyms: 5(6)-Carboxynaphthofluorescein

Database IDs

• CAS Number: 128724-35-6
• PubChem SID: 162250150
• PubChem CID: 71312255

CALCULATED PROPERTIES

• Acid pKa: 3.832691
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.8462033
• LogD (pH = 7.4): 2.2659383
• Log P: 5.516879
• Molar Refractivity: 131.3767 cm^3
• Polarizability: 51.72476 Å^3
• Polar Surface Area: 113.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• pKa: 7.6
• Fluorescence: λex 512 nm; λem 567 nm (acid/neutral); λex 598 nm; λem 668 nm (basic)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥90% (TLC)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C29H16O7

DETAILS

Sigma Aldrich - 21932

Application
suitable as pH-indicator