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Substance Name: Carbomycin B
RN: 21238-30-2
UNII: 5H7K5W89FA
InChIKey: ZRNXEMIDBIPJDC-HLPDZUSBSA-N

Molecular Weight

  • 825.9833
 
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Names and Synonyms

Name of Substance

  • Carbomycin B

Synonyms

  • 9-Deoxy-9-oxoleucomycin v 3-acetate 4b-(3-methylbutanoate)
  • Leucomycin v, 9-deoxy-9-oxo-, 3-acetate 4b-(3-methylbutanoate)
  • Magnamycin B
  • UNII-5H7K5W89FA

Registry Numbers

CAS Registry Number

  • 21238-30-2

FDA UNII

  • 5H7K5W89FA

System Generated Number

  • 0021238302

Structure Descriptors

InChI

1S/C42H67NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29,31,34-41,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1

InChIKey

ZRNXEMIDBIPJDC-HLPDZUSBSA-N

Smiles

C[C@@H]1C/C=C/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C

Physical Properties

Physical Property Value Units Temp (deg C) Source
pKa Dissociation Constant 7.55 (none) 25 EXP
log P (octanol-water) 3.52 (none)   EXP
Water Solubility 0.050 mg/L 25 EST
Vapor Pressure 1.80E-27 mm Hg 25 EST
Henry's Law Constant 1.94E-33 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 4.08E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.