Transcrocetinate sodiumProduct ingredient for Transcrocetinate

Show full entry for Transcrocetinate

Name

Transcrocetinate sodium

Drug Entry

Transcrocetinate

Vitamin A-analog that increases diffusivity of oxygen in aqueous solutions, including plasma.

See full entry for Transcrocetinate

Accession Number

DBSALT002610

Structure

Similar Structures

Synonyms

2,4,6,8,10,12,14-HEXADECAHEPTAENEDIOIC ACID, 2,6,11,15-TETRAMETHYL-, SODIUM SALT (1:2), (2E,4E,6E,8E,10E,12E,14E)- / Disodium (all-E)-2,6,11,15-tetramethylhexadecahepta-2,4,6,8,10,12,14-enedioate / DISODIUM TRANS-CROCETINATE / Trans sodium crocetinate

UNII

YP57637WMX

CAS Number

591230-99-8

Weight

Average: 372.372
Monoisotopic: 372.13134775

Chemical Formula

C₂₀H₂₂Na₂O₄

InChI Key

RMDMBHQVNHQDDD-VFWKRBOSSA-L

InChI

InChI=1S/C20H24O4.2Na/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24;;/h5-14H,1-4H3,(H,21,22)(H,23,24);;/q;2*+1/p-2/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+;;

IUPAC Name

disodium (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

SMILES

[Na+].[Na+].C\C(\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C([O-])=O

External Links

ChemSpider: 8462568
ChEMBL: CHEMBL3137335
Wikipedia: Crocetin

Predicted Properties

Property	Value	Source
Water Solubility	0.0159 mg/mL	ALOGPS
logP	5.25	ALOGPS
logP	4.4	Chemaxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.41	Chemaxon
Physiological Charge	-2	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	0	Chemaxon
Polar Surface Area	80.26 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	125.47 m³·mol^-1	Chemaxon
Polarizability	37.13 Å³	Chemaxon
Number of Rings	0	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Transcrocetinate sodiumProduct ingredient for Transcrocetinate

Structure for Transcrocetinate sodium (DBSALT002610)