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Substance Name: Novobiocin, dihydro-, calcium salt (2:1)
RN: 4863-55-2
InChIKey: BRMIXONAEDTZJY-CWPVBXIBSA-L

Molecular Formula

  • C31-H38-N2-O11.1/2Ca

Molecular Weight

  • 1267.3506
 
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Names and Synonyms

Synonyms

  • Dihydronovobiocin calcium salt
  • U 7700

Systematic Names

  • Novobiocin, dihydro-, ca deriv.
  • Novobiocin, dihydro-, calcium salt (2:1)

Registry Numbers

CAS Registry Number

  • 4863-55-2

Other Registry Number

  • 63949-99-5

System Generated Number

  • 0004863552

Molecular Formulas

Molecular Formula

  • C31-H38-N2-O11.1/2Ca

Molecular Formula Fragments

  • C31-H38-N2-O11
  • Ca
  • COMPONENT

Structure Descriptors

InChI

1S/2C31H38N2O11.Ca/c2*1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29;/h2*9-14,23,25-26,29,34-36H,7-8H2,1-6H3,(H2,32,39)(H,33,37);/q;;+2/p-2/t2*23-,25+,26-,29-;/m11./s1

InChIKey

BRMIXONAEDTZJY-CWPVBXIBSA-L

Smiles

[Ca+2].CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@H](Oc2ccc3C(=C(NC(=O)c4ccc(O)c(CCC(C)C)c4)C(=O)Oc3c2C)[O-])OC1(C)C.CO[C@@H]5[C@@H](OC(=O)N)[C@@H](O)[C@H](Oc6ccc7C(=C(NC(=O)c8ccc(O)c(CCC(C)C)c8)C(=O)Oc7c6C)[O-])OC5(C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 533mg/kg (533mg/kg)   "Compounds Available for Fundamental Research, Volume II-6, Antibiotics, A Program of Upjohn Company Research Laboratory." Vol. 2(6), Pg. -, 1971.