Sodium Monate A - CAS 66290-00-4

Catalog:	BB057783
Product Name:	Sodium Monate A
CAS:	66290-00-4
Synonyms:	[2E,8[2S,3S(1S,2S)]]-5,9-Anhydro-2,3,4,8-tetradeoxy-8-[[3-(2-hydroxy-1-methylpropyl)oxiranyl]methyl]-3-methyl-L-talo-non-2-enonic Acid Monosodium Salt; Sodium Monate

Technical Data

IUPAC Name:	sodium(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoate
Description:	Sodium Monate A is a reagent in the preparation of pseudomonic acid D (P839520), an antibiotic isolated from Pseudomonas fluorescens.
Molecular Weight:	366.38
Molecular Formula:	C17H27NaO7
Canonical SMILES:	CC(C1C(O1)CC2COC(C(C2O)O)CC(=CC(=O)[O-])C)C(C)O.[Na+]
InChI:	InChI=1S/C17H28O7.Na/c1-8(5-14(19)20)4-12-16(22)15(21)11(7-23-12)6-13-17(24-13)9(2)10(3)18/h5,9-13,15-18,21-22H,4,6-7H2,1-3H3,(H,19,20)/q+1/p-1/b8-5+/t9-,10-,11-,12-,13-,15+,16-,17-/m0./s1
InChI Key:	SSFIAYXNSNDRNZ-QUYMUDRCSA-M
Melting Point:	>105°C (dec.)
Solubility:	DMSO (Slightly), Water (Slightly)
Appearance:	Off-White Solid
Storage:	-20°C, Hygroscopic
References:	Banks, R.M., et al. J. Antibiot.,В 41,В 609 (1988), O'Hanlon, P. et al. J. Chem. Soc. Perkin Trans. 1., 11, 2655 (1983).

Complexity:	484
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	8
Defined Bond Stereocenter Count:	1
Exact Mass:	366.16544748
Formal Charge:	0
Heavy Atom Count:	25
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	366.16544748
Rotatable Bond Count:	7
Topological Polar Surface Area:	123Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0