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CAS No.: | 35287-69-5 |
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Name: | SECALONIC ACID D FROM PENICILLIUM*OXALICUM |
Article Data: | 2 |
Molecular Structure: | |
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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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
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. |
EPA Genetic Toxicology Program.
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.
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))) .