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| CAS No.: | 60102-37-6 |
|---|---|
| Name: | Petasitenine |
| Molecular Structure: | |
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| Formula: | C19H27 N O7 |
| Molecular Weight: | 381.426 |
| Synonyms: | 4,8-Secosenecionan-8,11,16-trione,15,20-epoxy-15,20-dihydro-12-hydroxy-4-methyl-, (15b,20R)-;Fukinotoxin;Fukinotoxin (neutral);NSC279000;NSC 288753;Petasitenine;Petasitenine (neutral);Spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione,7-hydroxy-3',6,7,14-tetramethyl-, [1R-[1R*,4R*(R*),6R*,7R*]]-; |
| Density: | 1.2977 (rough estimate) |
| Melting Point: | 129.5°C |
| Boiling Point: | 508.82°C (rough estimate) |
| Flash Point: | 325.6oC |
| Safety: | Questionable carcinogen with experimental carcinogenic data. Mutation data reported. Used as a food and herbal remedy. When heated to decomposition it emits toxic fumes of NOx. |
| PSA: | 105.67000 |
| LogP: | 0.15860 |
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Chemistry
Product Name: Petasitenine
CAS Registry Number: 60102-37-6
Synonyms: 4,8-Secosenecionan-8,11,16-trione, 15,20-epoxy-15,20-dihydro-12-hydroxy-4-methyl-, (15beta,20R)- ; CCRIS 5781 ; Fukinotoxin ; Fukinotoxin (neutral) ; Petasitenine ; Petasitenine (neutral) ; Spiro(2,9-dioxa-14-azabicyclo(9.5.1)heptadec-11-ene-4,2'-oxirane)-3,8,17-trione, 7-hydroxy-3',6,7,14-tetramethyl-, (1R-(1R*,4R*(R*),6R*,7R*))-
IUPAC Name: (1R,3'R,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
Molecular Weight: 381.42018 [g/mol]
Molecular Formula: C19H27NO7
XLogP3-AA: 0.6
H-Bond Donor: 1
H-Bond Acceptor: 8
Surface Tension: 53.2 dyne/cm
Density: 1.29 g/cm3
Flash Point: 325.6 °C
Enthalpy of Vaporization: 104.59 kJ/mol
Boiling Point: 614.7 °C at 760 mmHg
Vapour Pressure: 1.11E-17 mmHg at 25°C
Following is the molecular structure of Petasitenine (CAS NO.60102-37-6) is:
Toxicity Data With Reference
| 1. | mma-sat 1 mg/plate | MUREAV Mutation Research. 68 (1979),211. | ||
| 2. | dns-rat:lvr 2 µmol/L | CNREA8 Cancer Research. 45 (1985),3125. |
Consensus Reports
IARC Cancer Review: Group 3 IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 ,1987,p. 56.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Limited Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 31 ,1983,p. 207.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) .
Safety Profile
Questionable carcinogen with experimental carcinogenic data. Mutation data reported. Used as a food and herbal remedy. When heated to decomposition it emits toxic fumes of NOx.
RIDADR: 1544
HazardClass: 6.1(b)
PackingGroup: III
Specification
Descriptors computed from structure, you can know some information about Petasitenine (CAS NO.60102-37-6) :
Canonical SMILES: CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)O)C
Isomeric SMILES: C[C@@H]1CC2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@]1(C)O)C
InChI: InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12-,14-,18-,19?/m1/s1
InChIKey: CZQLULNMKQAIQL-FOUXODHOSA-N