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11032-05-6

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Basic Information
CAS No.: 11032-05-6
Name: TELEOCIDINB-4
Article Data: 2
Molecular Structure:
Molecular Structure of 11032-05-6 (TELEOCIDINB-4)
Formula: C28H41 N3 O2
Molecular Weight: 451.652
Synonyms: 6H-Benzo[g][1,4]diazonino[7,6,5-cd]indol-6-one,13-ethenyl-1,3,4,5,7,8,10,11,12,13-decahydro-4-(hydroxymethyl)-8,10,13-trimethyl-7,10-bis(1-methylethyl)-,[4S-(4R*,7R*,10S*,13S*)]-; Teleocidin B 4 (8CI); Olivoretin D; Olivoretine D;Teleocidin
Density: 1.088g/cm3
Melting Point: 231.25°C
Boiling Point: 667.9°Cat760mmHg
Flash Point: 357.7°C
Safety: A deadly poison by intraperitoneal and intravenous routes. Human mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
PSA: 71.85000
LogP: 5.15400
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Chemistry

Molecule structure of Teleocidin B (CAS NO.11032-05-6) :

Molecular Weight: 451.64404 g/mol
Molecular Formula: C28H41N3O2 
Density: 1.088 g/cm3 
Boiling Point: 667.9 °C at 760 mmHg 
Flash Point: 357.7 °C
Index of Refraction: 1.578
Molar Refractivity: 137.81 cm3
Molar Volume: 415 cm3
Polarizability: 54.63×10-24 cm3
Surface Tension: 42 dyne/cm 
Enthalpy of Vaporization: 103.14 kJ/mol
Vapour Pressure: 9.48E-19 mmHg at 25 °C
XLogP3-AA: 6.5
H-Bond Donor: 3
H-Bond Acceptor: 3
Rotatable Bond Count: 4
Tautomer Count: 2
Exact Mass: 451.319878
MonoIsotopic Mass: 451.319878
Topological Polar Surface Area: 68.4
Heavy Atom Count: 33
Complexity: 753
Defined Atom StereoCenter Count: 4 
Canonical SMILES: CC(C)C1C(=O)NC(CC2=CNC3=C4C(=CC(=C23)N1C)C(CCC4(C)C=C)(C)C(C)C)CO
Isomeric SMILES: CC(C)[C@H]1C(=O)N[C@@H](CC2=CNC3=C4C(=CC(=C23)N1C)[C@@](CC[C@]4(C)C=C)
(C)C(C)C)CO
InChI of Teleocidin B (CAS NO.11032-05-6) : InChI=1S/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12

Toxicity Data With Reference

1.    

dns-hmn:lng 100 nmol/L

     CRNGDP    Carcinogenesis. 5 (1984),209.
2.    

oms-hmn:lng 100 nmol/L

     CRNGDP    Carcinogenesis. 5 (1984),209.
3.    

dni-hmn:lym 10 µg/L

     ONCOBS    Oncology. 40 (1983),273.
4.    

dns-rat:lvr 100 pmol/L

     CRNGDP    Carcinogenesis. 5 (1984),1547.
5.    

ipr-mus LDLo:300 µg/kg

     SCIEAS    Science. 204 (1979),193.
6.    

ivn-mus LD50:220 µg/kg

     SCIEAS    Science. 204 (1979),193.

Safety Profile

A deadly poison by intraperitoneal and intravenous routes. Human mutation data reported. When heated to decomposition it emits toxic fumes of NOx.

Specification

 Teleocidin B (CAS NO.11032-05-6) is also called Teleocidin B4 ; BRN 4726267 ; CCRIS 8008 .