CAS 1400-62-0|4,12-bis[(2,4-dihydroxy-6-methylphenyl)amino]-3,13-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1,3,6,9,12-pentaene-5,11-dione|4,12-bis[(2,4-dihydroxy-6-methylphenyl)amino]-3,13-dimeth...

General Information

Structure

Molecular Formula

C₂₈H₂₄N₂O₇

Molecular Mass

500.49936

Exact Mass

500.15835112

Charge

InChI

InChI=1S/C28H24N2O7/c1-11-5-15(31)7-17(33)25(11)29-27-13(3)23-21(9-19(27)35)37-22-10-20(36)28(14(4)24(22)23)30-26-12(2)6-16(32)8-18(26)34/h5-10,29-34H,1-4H3

InChIKey

VPEASJIRGSVXBF-UHFFFAOYSA-N

Canonic Smiles

Oc1cc(C)c(c(c1)O)NC1=C(C)c2c(=CC1=O)oc1=CC(=O)C(=C(c21)C)Nc1c(C)cc(cc1O)O

Isomeric Smiles

Cc1c(NC2=C(C)c3c4C(=C(Nc5c(C)cc(O)cc5O)C(=O)C=c4oc3=CC2=O)C)c(O)cc(O)c1

Calculated Properties

JChem

Acid pKa

9.096199

H Acceptors

H Donor

LogD (pH = 5.5)

3.1731813

LogD (pH = 7.4)

3.1646407

Log P

3.1732907

Molar Refractivity

146.3047

Polarizability

51.40474

Polar Surface Area

148.35

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

4,12-bis[(2,4-dihydroxy-6-methylphenyl)amino]-3,13-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1,3,6,9,12-pentaene-5,11-dione 4,12-bis[(2,4-dihydroxy-6-methylphenyl)amino]-3,13-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1,3,6,9,12-pentaene-5,11-dione

IUPAC name

Synonyms

ORCEINOrcein, for analysis苔红素, for analysis

Names and Identifiers

Registration numbers

CAS Number

1400-62-0

PubChem CID

5386447

PubChem SID

162096553

EC Number