Novobiocin

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Names

[ CAS No. ]:
303-81-1

[ Name ]:
Novobiocin

[Synonym ]:
Notonesomycin
(3R,4S,5R,6R)-5-Hydroxy-6-[(2-hydroxy-3-{[4-hydroxy-3-(3-methyl-2-buten-1-yl)benzoyl]amino}-8-methyl-4-oxo-4H-chromen-7-yl)oxy]-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl carbamate (non-preferred name)
Novobiocin

Chemical & Physical Properties

[ Density]:
1.4±0.1 g/cm3

[ Boiling Point ]:
848.2±65.0 °C at 760 mmHg

[ Melting Point ]:
170-172°C (lit.)

[ Molecular Formula ]:
C31H36N2O11

[ Molecular Weight ]:
612.624

[ Flash Point ]:
466.8±34.3 °C

[ Exact Mass ]:
612.231934

[ PSA ]:
200.01000

[ LogP ]:
2.37

[ Vapour Pressure ]:
0.0±3.3 mmHg at 25°C

[ Index of Refraction ]:
1.640

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
CU9080000
CHEMICAL NAME :
Benzamide, N-(7-((3-O-(aminocarbonyl)-6-deoxy-5-C-methyl-4-O-met hyl-beta-L-lyxo- hexopyranosyl)oxy)-4-hydroxy-8-methyl-2-oxo-2H-1-benz opyran-3-yl)-4-hydrox y- 3-(3-methyl-2-butenyl)-
CAS REGISTRY NUMBER :
303-81-1
LAST UPDATED :
199410
DATA ITEMS CITED :
20
MOLECULAR FORMULA :
C31-H36-N2-O11
MOLECULAR WEIGHT :
612.69
WISWESSER LINE NOTATION :
T66 BOVJ DMVR DQ C2UY1&1& EQ J1 IO- FT6OTJ B1 B1 CV1 DOVZ EQ &-NA-

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Unreported
SPECIES OBSERVED :
Human
DOSE/DURATION :
171 mg/kg/12D-C
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - conjunctive irritation Skin and Appendages - dermatitis, other (after systemic exposure)
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
262 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
407 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
Cytogenetic analysis

MUTATION DATA

TYPE OF TEST :
Sister chromatid exchange
TEST SYSTEM :
Rodent - hamster Ovary
DOSE/DURATION :
200 mg/L
REFERENCE :
CHROAU Chromosoma. (Springer-Verlag New York, Inc., Service Center, 44 Hartz Way, Secaucus, NJ 07094) V.1- 1939- Volume(issue)/page/year: 85,603,1982

Safety Information

[ Symbol ]:

GHS07

[ Signal Word ]:
Warning

[ Hazard Statements ]:
H302-H317

[ Precautionary Statements ]:
P280-P301 + P312 + P330

[ Hazard Codes ]:
Xi

[ RIDADR ]:
NONH for all modes of transport

Precursor & DownStream

Precursor

  • (3R,4S,5R,6R)-6-((3-(4-((tert-butyldimethylsilyl)oxy)-3-(3-methylbut-2-en-1-yl)benzamido)-4-hydroxy-8-methyl-2-oxo-2H-chromen-7-yl)oxy)-5-hydroxy-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl carbamate
  • Novobiocin Sodium Salt

DownStream

  • COUMERMYCIN AL

Related Compounds

  • Novobiocin
  • Novobiocin sodium
  • Novobiocin sodium
  • Dihydronovobiocin sodium salt
  • 4-cyclohexyl-3-(2-methoxyphenyl)-5-oxo-N-(pyrazin-2-ylmethyl)thiomorpholine-2-carboxamide
  • 4-tert-butyl-3-(3-cyanophenyl)-N-cyclopropyl-5-oxothiomorpholine-2-carboxamide
  • 4-isopropyl-3-(4-methoxyphenyl)-5-oxo-N-(thiazol-2-yl)thiomorpholine-2-carboxamide
  • 4-tert-butyl-N-cyclopropyl-3-(5-methylthiophen-2-yl)-5-oxomorpholine-2-carboxamide
  • 4-tert-butyl-3-(4-cyanophenyl)-N-cyclopropyl-5-oxothiomorpholine-2-carboxamide
  • 4-Cyclopentyl-6-(4-methylpiperazine-1-carbonyl)-5-(5-methylthiophen-2-yl)thiomorpholin-3-one
  • N-((2-morpholinopyridin-4-yl)methyl)pyrazin-2-amine
  • 2-(5-Fluoropyrimidin-2-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
  • (1-methyl-1H-pyrazol-4-yl)(4-(trifluoromethyl)piperidin-1-yl)methanone
  • 5-(2-(1H-1,2,3-triazol-1-yl)ethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine