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40112-23-0

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Basic Information
CAS No.: 40112-23-0
Name: GOSSYPOL
Molecular Structure:
Molecular Structure of 40112-23-0 (GOSSYPOL)
Formula: C30H30O8
Molecular Weight: 518.60
Density: 1.1912 (rough estimate)
Melting Point: 184°C
Boiling Point: 522.63°C (rough estimate)
Safety: Experimental reproductive effects. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 155.52000
LogP: 6.38220
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Chemistry

Molecule structure of racemic-Gossypol (CAS NO.40112-23-0):

IUPAC Name: 7-(8-Formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde 
Molecular Weight: 518.5544 g/mol
Molecular Formula: C30H30O8 
Density: 1.403 g/cm3 
Boiling Point: 707.9 °C at 760 mmHg 
Flash Point: 395.9 °C
Index of Refraction: 1.742
Molar Refractivity: 149.34 cm3
Molar Volume: 369.5 cm3
Polarizability: 59.2×10-24 cm3
Surface Tension: 71.2 dyne/cm 
Enthalpy of Vaporization: 107.24 kJ/mol
Vapour Pressure: 1.05E-20 mmHg at 25 °C
XLogP3-AA: 6.9
H-Bond Donor: 6
H-Bond Acceptor: 8
Rotatable Bond Count: 5
Tautomer Count: 996
Exact Mass: 518.194068
MonoIsotopic Mass: 518.194068
Topological Polar Surface Area: 156
Heavy Atom Count: 38 
Complexity: 780
Canonical SMILES: CC1=C(C(=C2C(=C1)C(=C(C(=C2C=O)O)O)C(C)C)O)C3=C(C=C4C(=C3O)C(=C(C(=C4C
(C)C)O)O)C=O)C
InChI: InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
InChIKey of racemic-Gossypol (CAS NO.40112-23-0): QBKSWRVVCFFDOT-UHFFFAOYSA-N

Safety Profile

Experimental reproductive effects. When heated to decomposition it emits acrid smoke and irritating fumes.

Specification

 racemic-Gossypol (CAS NO.40112-23-0) is also named as (+-)-Gossypol ; 4-08-00-03754 (Beilstein Handbook Reference) ; BRN 1917878 ; (2,2-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-, (+-)- .