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35287-69-5

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Basic Information
CAS No.: 35287-69-5
Name: SECALONIC ACID D FROM PENICILLIUM*OXALICUM
Article Data: 2
Molecular Structure:
Molecular Structure of 35287-69-5 (SECALONIC ACID D FROM PENICILLIUM*OXALICUM)
Formula: C32H30 O14
Molecular Weight: 638.582
Synonyms: [7,7'-Bi-4aH-xanthene]-4a,4'a-dicarboxylicacid,2,2',3,3',4,4',9,9'-octahydro-1,1',4,4',8,8'-hexahydroxy-3,3'-dimethyl-9,9'-dioxo-,dimethyl ester, (3S,3'S,4R,4'R,4aR,4'aR)- (9CI);[7,7'-Bi-4aH-xanthene]-4a,4'a-dicarboxylic acid, 2,2',3,3',4,4',9,9'-octahydro-1,1',4,4',8,8'-hexahydroxy-3,3'-dimethyl-9,9'-dioxo-,dimethyl ester, [3S-[3a,4b,4ab,7(3'R*,4'S*,4'aS*)]]-; NSC 159631; NSC 268922;Secalonic acid D
Density: 1.67g/cm3
Melting Point: 257°C
Boiling Point: 846°Cat760mmHg
Flash Point: 273.7°C
Hazard Symbols:
Risk Codes: 28
Safety: Poison by ingestion, intraperitoneal, and intravenous routes. An experimental teratogen. Other experimental reproductive effects. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 226.58000
LogP: 2.16420
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    Secalonic acid D

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Chemistry

Molecule structure of Ergochrome AA (2,2')-5-beta,6-alpha,10-beta-5',6'-alpha,10'-beta (CAS NO.35287-69-5) :

IUPAC Name: methyl 4,8,9-trihydroxy-3-methyl-1-oxo-7-(1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl)-3,4-dihydro-2H-xanthene-4a-carboxylate 
Molecular Weight: 638.5722 g/mol
Molecular Formula: C32H30O14 
Density: 1.67 g/cm3 
Boiling Point: 846 °C at 760 mmHg 
Flash Point: 273.7 °C
Index of Refraction: 1.725
Molar Refractivity: 151.34 cm3
Molar Volume: 380.7 cm3
Polarizability: 59.99*10-24 cm3
Surface Tension: 98.2 dyne/cm 
Enthalpy of Vaporization: 128.84 kJ/mol
Vapour Pressure: 2.01E-30 mmHg at 25 °C
XLogP3-AA: 3.1
H-Bond Donor: 6
H-Bond Acceptor: 14
Rotatable Bond Count: 5
Tautomer Count: 276
Exact Mass: 638.163556
MonoIsotopic Mass: 638.163556
Topological Polar Surface Area: 227
Heavy Atom Count: 46
Complexity: 1300
Canonical SMILES: CC1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)OC6(C(C(CC(=O)C6=C5O)C)O)C(=O)OC)O)OC2(C1O)C(=O)OC)O
InChI: InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,35-40H,9-10H2,1-4H3
InChIKey of Ergochrome AA (2,2')-5-beta,6-alpha,10-beta-5',6'-alpha,10'-beta (CAS NO.35287-69-5) : NFZJAYYORNVZNI-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

mnt-mus-orl 30 mg/kg

     JEPTDQ    Journal of Environmental Pathology and Toxicology. 4 (5-6),(1980),31.
2.    

orl-rat LD50:22 mg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 48 (1979),A14.
3.    

orl-mus LD50:30 mg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 48 (1979),A14.
4.    

ipr-mus LD50:26,500 µg/kg

     AEMIDF    Applied and Environmental Microbiology. 39 (1980),285.
5.    

ivn-mus LD50:25 mg/kg

     JTEHD6    Journal of Toxicology and Environmental Health. 5 (1979),1159.

Consensus Reports

EPA Genetic Toxicology Program.

Safety Profile

Poison by ingestion, intraperitoneal, and intravenous routes. An experimental teratogen. Other experimental reproductive effects. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.

Specification

 Ergochrome AA (2,2')-5-beta,6-alpha,10-beta-5',6'-alpha,10'-beta (CAS NO.35287-69-5) is also called CCRIS 4937 ;
NSC 159631 ; SAD ; SECALONSAURE D ; Secalonic acid D ; Secalonic acid D mycotoxin ; (7,7'-Bi-4aH-xanthene)-4a,4'a-dicarboxylic acid, 2,2',3,3',4,4',9,9'-octahydro-1,1',4,4',8,8'-hexahydroxy-3,3'-dimethyl-9,9'-dioxo-, dimethyl ester, (3S-(3-alpha,4-beta,4a-beta,7(3'R,4'S,4'aS))) .