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6785-70-2

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Basic Information
CAS No.: 6785-70-2
Name: 3β,5,11α,14-Tetrahydroxy-19-oxo-5β-card-20(22)-enolide
Article Data: 3
Molecular Structure:
Molecular Structure of 6785-70-2 (3β,5,11α,14-Tetrahydroxy-19-oxo-5β-card-20(22)-enolide)
Formula: C23H32O7
Molecular Weight: 420.55
Synonyms: Canescegenine;Sarmentosigenin A;NIGRESCIGENIN;Canescegenin;
Density: 1.505g/cm3
Melting Point: 243-246 °C(Solv: methanol (67-56-1); water (7732-18-5))
Boiling Point: 662.5°C at 760 mmHg
Flash Point: 229.7°C
Hazard Symbols: A poison.
Safety: A poison by intravenous route. When heated to decomposition it emits acrid smoke and irritating vapors.
PSA: 124.29000
LogP: 0.86900
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    6785-70-2

    3β,5,11α,14-Tetrahydroxy-19-oxo-5β-card-20(22)-enolide

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    Zibo Hangyu Biotechnology Development Co., Ltd is a leading manufacturer and supplier of chemicals in China. We develop produce and distribute high quality pharmaceuticals, intermediates, special chemicals and OLED intermediates and other fine chemi

    Hangyu Biotech is a leading manufacturer and supplier of chemicals in China. We develop produce and distribute high quality pharmaceuticals, intermediates, special chemicals and O

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    NIGRESCIGENIN

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    We are a Union of chemistry in China, consists of chemists，engineers, laboratories,factories in China. We organize surplus capacity of R&D and production as well as custom synthesis for chemical products and chemical business project. We are supp

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    NIGRESCIGENIN

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    Our own factory produces direct sales with absolute price advantage Application:Pharmaceutical industry Transportation:By sea Port:Shanghai/tianjin

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Chemistry

Molecule structure of Nigrescigenin (CAS NO.6785-70-2) :

IUPAC Name: (3S,5S,8R,10R,13S,14S)-3,5,11,14-tetrahydroxy-10-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde 
Molecular Weight: 420.49598 g/mol
Molecular Formula: C23H32O7
Density: 1.505 g/cm3 
Boiling Point: 662.5 °C at 760 mmHg
Flash Point: 229.7 °C 
Molar Volume: 279.3 cm3
Polarizability: 42.68×10-24 cm3
Surface Tension: 92 dyne/cm 
Enthalpy of Vaporization: 111.57 kJ/mol
Vapour Pressure: 2.25E-20 mmHg at 25 °C
XLogP3-AA: -0.1
H-Bond Donor: 4
H-Bond Acceptor: 7
Rotatable Bond Count: 2
Exact Mass: 420.214803
MonoIsotopic Mass: 420.214803
Topological Polar Surface Area: 124
Heavy Atom Count: 30 
Complexity: 809 
Defined Atom StereoCenter Count: 6
Undefined Atom StereoCenter Count: 3
Canonical SMILES: CC12CCC(CC1(CCC3C2C(CC4(C3(CCC4C5=CC(=O)OC5)O)C=O)O)O)O
Isomeric SMILES: C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3C2C(C[C@]4([C@@]3(CCC4C5=CC(=O)OC5)O)C=O)O)O)O
InChIKey of Nigrescigenin (CAS NO.6785-70-2) : KKEVCQDNOHUAOZ-QBAFWMPPSA-N

Toxicity Data With Reference

1.    

ivn-cat LDLo:229 µg/kg

     JMCMAR    Journal of Medicinal Chemistry. 13 (1970),1029.

Safety Profile

A poison by intravenous route. When heated to decomposition it emits acrid smoke and irritating vapors.

Specification

 Nigrescigenin (CAS NO.6785-70-2) is also called 3β,5,11α,14-Tetrahydroxy-19-oxo-5β-card-20(22)-enolide ; Canescegenin ; Canescegenine ; Sarmentosigenin A .