CAS 28380-24-7|sodium 2-(6-{[2-(5-{5-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl}-5-methyloxolan-2-yl)-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-3-...

General Information

Structure

Molecular Formula

C₄₀H₆₇NaO₁₁

Molecular Mass

746.94315

Exact Mass

746.45810725

Charge

InChI

InChI=1S/C40H68O11.Na/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34;/h21-35,41,44H,11-20H2,1-10H3,(H,42,43);/q;+1/p-1

InChIKey

MOYOTUKECQMGHE-UHFFFAOYSA-M

Canonic Smiles

COC1CC(CC2CCC(C(O2)C(C(=O)[O-])C)C)OC2(C1C)OC(CC2C)(C)C1CCC(O1)(C)C1OC(CC1C)C1OC(O)(CO)C(CC1C)C.[Na+]

Isomeric Smiles

[Na+].COC1CC(CC2CCC(C)C(O2)C(C)C(=O)[O-])OC2(OC(C)(CC2C)C2CCC(C)(O2)C2OC(CC2C)C2OC(O)(CO)C(C)CC2C)C1C

Calculated Properties

JChem

Acid pKa

4.070921

H Acceptors

H Donor

LogD (pH = 5.5)

4.6652822

LogD (pH = 7.4)

2.9897304

Log P

6.106806

Molar Refractivity

199.9347

Polarizability

76.59173

Polar Surface Area

145.2

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

sodium 2-(6-{[2-(5-{5-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl}-5-methyloxolan-2-yl)-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-3-methyloxan-2-yl)propanoate

Synonyms

NIGERICIN SODIUM SALT

IUPAC Traditional name

potassium 2-(6-{[2-(5-{5-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl}-5-methyloxolan-2-yl)-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-3-methyloxan-2-yl)propanoate

Names and Identifiers

Registration numbers

CAS Number

28380-24-7

PubChem CID

23681846

PubChem SID

162087265

Registration numbers

Properties

Product Information

Purity