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11005-94-0

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Basic Information
CAS No.: 11005-94-0
Name: cranomycin
Molecular Structure:
Molecular Structure of 11005-94-0 (cranomycin)
Formula: N/A
Molecular Weight: 0
Synonyms: cranomycin
Density: 1.33g/cm3
Boiling Point: 749.1°C at 760 mmHg
Flash Point: 406.8°C
Safety: Poison by ingestion, intravenous, and intraperitoneal routes.
PSA: 0.00000
LogP: 0.00000
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Chemistry

Molecule structure of Cranomycin (CAS NO.11005-94-0) :

IUPAC Name: [(1S,2R,3S,4S,5S)-5-(3-acetylanilino)-4-amino-3-(dimethylcarbamoylamino)-3-ethyl-1,2-dihydroxy-2-methylcyclopentyl]methyl 2-hydroxy-6-methylbenzoate 
Molecular Weight: 542.62392 g/mol
Molecular Formula: C28H38N4O7 
Density: 1.33 g/cm3
Boiling Point: 749.1 °C at 760 mmHg 
Flash Point: 406.8 °C
Index of Refraction: 1.633
Molar Refractivity: 144.97 cm3
Molar Volume: 405.8 cm3
Polarizability: 57.47×10-24 cm3
Surface Tension: 68.5 dyne/cm 
Enthalpy of Vaporization: 114.58 kJ/mol
Vapour Pressure: 1.42E-23 mmHg at 25 °C
XLogP3-AA: 1.5
H-Bond Donor: 6
H-Bond Acceptor: 9
Rotatable Bond Count: 9
Tautomer Count: 52
Exact Mass: 542.27405
MonoIsotopic Mass: 542.27405
Topological Polar Surface Area: 175
Heavy Atom Count: 39
Complexity: 918
Defined Atom StereoCenter Count: 5
Canonical SMILES: CCC1(C(C(C(C1(C)O)(COC(=O)C2=C(C=CC=C2O)C)O)NC3=CC=CC(=C3)C(=O)C)N)NC(=
O)N(C)C
Isomeric SMILES: CC[C@@]1([C@H]([C@@H]([C@@]([C@]1(C)O)(COC(=O)C2=C(C=CC=C2O)C)O)NC3=CC=CC(=C3)C(=O)C)N)NC(=O)N(C)C
InChI: InChI=1S/C28H38N4O7/c1-7-27(31-25(36)32(5)6)22(29)23(30-19-12-9-11-18(14-19)17(3)33)28(38,26(27,
4)37)15-39-24(35)21-16(2)10-8-13-20(21)34/h8-14,22-23,30,34,37-38H,7,15,29H2,1-6H3,(H,31,36)/t22-,23-,26+,27-,28+/m0/s1
InChIKey of Cranomycin (CAS NO.11005-94-0) : ZDHIGMAZJWYGPX-YONDKBSQSA-N

Toxicity Data With Reference

1.    

orl-mus LD50:8600 µg/kg

     85FZAT    Index of Antibiotics from Actinomycetes Umezawa, H., et al., eds.,Tokyo, Japan.: University of Tokyo Press,1967,232.
2.    

ipr-mus LD50:760 µg/kg

     85FZAT    Index of Antibiotics from Actinomycetes Umezawa, H., et al., eds.,Tokyo, Japan.: University of Tokyo Press,1967,232.
3.    

ivn-mus LD50:840 µg/kg

     85FZAT    Index of Antibiotics from Actinomycetes Umezawa, H., et al., eds.,Tokyo, Japan.: University of Tokyo Press,1967,232.

Safety Profile

Poison by ingestion, intravenous, and intraperitoneal routes.

Specification

 Cranomycin (CAS NO.11005-94-0) is also called 7-Deoxypactamycin ; PD-113618 .