CAS 14897-39-3|sodium 2,15,17,29-tetrahydroxy-11-methoxy-13-(methoxycarbonyl)-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,2...

General Information

Structure

Molecular Formula

C₃₇H₄₆NNaO₁₂

Molecular Mass

719.75041

Exact Mass

719.2917702

Charge

InChI

InChI=1S/C37H47NO12.Na/c1-16-11-10-12-17(2)35(45)38-22-15-23(39)26-27(32(22)43)31(42)21(6)33-28(26)34(44)37(7,50-33)49-14-13-24(47-8)18(3)25(36(46)48-9)19(4)30(41)20(5)29(16)40;/h10-16,18-20,24-25,29-30,39-43H,1-9H3,(H,38,45);/q;+1/p-1

InChIKey

LAJFQTBWGBXICV-UHFFFAOYSA-M

Canonic Smiles

COC1/C=C\OC2(C)Oc3c(C2=O)c2c([O-])cc(c(c2c(c3C)O)O)NC(=O)/C(=C\C=C/C(C(C(C(C(C(C1C)C(=O)OC)C)O)C)O)C)/C.[Na+]

Isomeric Smiles

[Na+].COC1/C=C\OC2(C)Oc3c(C2=O)c2c(c(O)c3C)c(O)c(NC(=O)/C(=C\C=C/C(C)C(O)C(C)C(O)C(C)C(C1C)C(=O)OC)/C)cc2[O-]

Calculated Properties

JChem

Acid pKa

7.0917516

H Acceptors

H Donor

LogD (pH = 5.5)

4.394558

LogD (pH = 7.4)

3.909168

Log P

4.405462

Molar Refractivity

198.7341

Polarizability

72.22435

Polar Surface Area

204.14

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

sodium 2,15,17,29-tetrahydroxy-11-methoxy-13-(methoxycarbonyl)-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-27-olate

Synonyms

RIFAMYCIN SV SODIUM SALT

IUPAC Traditional name

potassium 2,15,17,29-tetrahydroxy-11-methoxy-13-(methoxycarbonyl)-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-27-olate

Names and Identifiers

Registration numbers

EC Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties