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135768-83-1

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Basic Information
CAS No.: 135768-83-1
Name: CYCLOTRIOL
Molecular Structure:
Molecular Structure of 135768-83-1 (CYCLOTRIOL)
Formula: C20H26 O3
Molecular Weight: 314.425
Synonyms: 14,17-Ethano-14H-cyclopenta[a]phenanthrene,14,21-cyclo-19-norpregna-1,3,5(10)-triene-3,16,17-triol deriv.; Cyclotriol; ZK136295
Density: 1.31g/cm3
Boiling Point: 495.6°C at 760 mmHg
Flash Point: 231°C
Safety: Mutation data reported. When heated to decomposition it emits acrid smoke and irritating vapors.
PSA: 60.69000
LogP: 3.11420
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    CYCLOTRIOL

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Chemistry

Product Name: Cyclotriol (CAS NO.135768-83-1)


Molecular Formula: C20H26O3
Molecular Weight: 314.46g/mol
Mol File: 135768-83-1.mol
Boiling point: 495.6 °C at 760 mmHg
Flash Point: 231 °C
Density: 1.31 g/cm3
Surface Tension: 64.8 dyne/cm
Enthalpy of Vaporization: 80.38 kJ/mol
Vapour Pressure: 1.22E-10 mmHg at 25°C
XLogP3-AA: 3.1
H-Bond Donor: 3
H-Bond Acceptor: 3
Structure Descriptors of Cyclotriol (CAS NO.135768-83-1):
  Canonical SMILES: CC12CCC3C(C14CCC2(C(C4)O)O)CCC5=C3C=CC(=C5)O
  Isomeric SMILES: C[C@]12CC[C@H]3[C@H](C14CC[C@@]2([C@H](C4)O)O)CCC5=C3C=CC(=C5)O
  InChI: InChI=1S/C20H26O3/c1-18-7-6-15-14-4-3-13(21)10-12(14)2-5-16(15)19(18)8-9-20(18,23)17(22)11-19/h3-4,10,15-17,21-23H,2,5-9,11H2,1H3/t15-,16-,17+,18+,19?,20+/m1/s1 
  InChIKey: PAMNOUDFJQSYMD-GDJIPBGISA-N

Toxicity Data With Reference

1.    

cyt-hmn-lym 1 mg/L

     MUREAV    Mutation Research. 389 (1997),173.
2.    

sce-hmn-lym 1 mg/L

     MUREAV    Mutation Research. 389 (1997),173.
3.    

mnt-ipr-mus 1 mg/kg

     MUREAV    Mutation Research. 389 (1997),173.
4.    

sce-ipr-mus 1 mg/kg

     MUREAV    Mutation Research. 389 (1997),173.

Safety Profile

Mutation data reported. When heated to decomposition it emits acrid smoke and irritating vapors.

Specification

 Cyclotriol ,its CAS NO. is 135768-83-1,the synonyms is (16-alpha,17-alpha)-14,21-Cyclo-19-norpregna-1,3,5(10)-triene-3,16,17-triol ; 14alpha,17alpha-Ethano-1,3,5(10)-estratriene-3,16alpha,17-beta-triol ; CCRIS 6527 ; ZK 136295 ; 14,21-Cyclo-19-norpregna-1,3,5(10)-triene-3,16,17-triol, (16-alpha,17-alpha)- .