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Rifamycin sodium salt(CAS No. 14897-39-3)

Rifamycin sodium salt C37H46NNaO12 (cas 14897-39-3) Molecular Structure

14897-39-3 Structure

Identification and Related Records

【Name】
Rifamycin sodium salt
【CAS Registry number】
14897-39-3
【Synonyms】
Rifamycin, monosodium salt (9CI)
CB 01-11
Monosodium rifamycin SV
NSC 146718
Rifamycin SV sodium
Tuborin
Rifamycin, sodium salt(1:1)
【EINECS(EC#)】
238-965-7
【Molecular Formula】
C37H46NNaO12 (Products with the same molecular formula)
【Molecular Weight】
719.75
【Inchi】
InChI=1/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12+/t16-,18-,19+,20-,25-,29-,30+,33+,37-/m0/s1
【Canonical SMILES】
CC1C=CC=C(C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C
【Isomers smiles】
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@
@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)
/C
【MOL File】
14897-39-3.mol

Chemical and Physical Properties

【Appearance】
COA
【Density】
1.35g/cm3
【Boiling Point】
862.1°Cat760mmHg
【Flash Point】
475.2°C
【Computed Properties】
Molecular Weight:697.76858 [g/mol]
Molecular Formula:C37H47NO12
XLogP3-AA:4.9
H-Bond Donor:6
H-Bond Acceptor:12
Rotatable Bond Count:3
Tautomer Count:712
Exact Mass:697.309826
MonoIsotopic Mass:697.309826
Topological Polar Surface Area:201
Heavy Atom Count:50
Formal Charge:0
Complexity:1330
Isotope Atom Count:0
Defined Atom Stereocenter Count:9
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:3
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:8
Feature 3D Donor Count:6
Feature 3D Ring Count:3
Effective Rotor Count:5.2
Conformer Sampling RMSD:1
CID Conformer Count:1

Safety and Handling

【Safety Statements 】
S22;S24/25

Biomedical Effects and Toxicity

【Pharmacological Action】
- Drugs that are used to treat RHEUMATOID ARTHRITIS.

Supplier Location

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Telephone:86-27-68580270
Raw materials

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