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Basic Information
CAS No.: 67401-56-3
Name: 13',19'-Didehydro-19'-deoxy-28,44-dihydro-44-hydroxymicrococcin P
Molecular Structure:
Molecular Structure of 67401-56-3 (13',19'-Didehydro-19'-deoxy-28,44-dihydro-44-hydroxymicrococcin P)
Formula: C48H49N13O9S6
Molecular Weight: 1144.46
Synonyms: Micrococcin P1,>95% by HPLC;MICROCOCCIN P1;MICROCOCCIN;
Density: 1.1650 (rough estimate)
Safety: Moderately toxic by subcutaneous route. When heated to decomposition it emits toxic vapors of NOx and SOx.
PSA: 494.96000
LogP: 7.66500
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Chemistry

Product Name: Micrococcin (CAS NO.67401-56-3)


Molecular Formula: C48H49N13O9S6
Molecular Weight: 1144.46g/mol
Mol File: 67401-56-3.mol
Density: 1.427 g/cm3
Surface Tension: 66.3 dyne/cm
XLogP3-AA: 4.6
H-Bond Donor: 9
H-Bond Acceptor: 16
Structure Descriptors of Micrococcin (CAS NO.67401-56-3):
  Canonical SMILES: CC=C1C2=NC(=CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(=CS7)C(=O)NC(=CC)C(=O)NCC(C)O)C8=NC(=CS8)C(=O)NC(C(=O)N1)C(C)O)C(C)O)C(C)C
  Isomeric SMILES: C/C=C/1\C2=NC(=CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(=CS7)C(=O)N/C(=C/C)/C(=O)NCC(C)O)C8=NC(=CS8)C(=O)NC(C(=O)N1)C(C)O)C(C)O)C(C)C
  InChI: InChI=1S/C48H49N13O9S6/c1-8-24(37(65)49-12-20(5)62)51-38(66)28-15-73-46(56-28)32-18-74-45(58-32)26-11-10-23-36(50-26)27-13-75-48(53-27)35(22(7)64)61-41(69)31-17-76-47(57-31)33(19(3)4)59-39(67)30-16-72-44(55-30)25(9-2)52-42(70)34(21(6)63)60-40(68)29-14-71-43(23)54-29/h8-11,13-22,33-35,62-64H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69)/b24-8+,25-9+ 
  InChIKey: MQGFYNRGFWXAKA-IQEGOQEASA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 1500mg/kg (1500mg/kg)   "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 4(1), Pg. 415, 1980.

Safety Profile

Moderately toxic by subcutaneous route. When heated to decomposition it emits toxic vapors of NOx and SOx.

Specification

 Micrococcin ,its CAS NO. is 67401-56-3,the synonyms is BRN 1070340 ; Micrococcin P1 ; Micrococcin P, 13',19'-didehydro-19'-deoxy-28,44-dihydro-44-hydroxy- .