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| CAS No.: | 66409-98-1 |
|---|---|
| Name: | 17,23β-Epoxy-3β-hydroxy-11-oxoveratraman-28-carbaldehyde |
| Molecular Structure: | |
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| Formula: | C28H39 N O4 |
| Molecular Weight: | 453.622 |
| Synonyms: | Spiro[9H-benzo[a]fluorene-9,2'(3'H)-furo[3,2-b]pyridine],veratraman-28-carboxaldehyde deriv.; N-Formyljervine |
| Density: | 1.22g/cm3 |
| Boiling Point: | 650°Cat760mmHg |
| Flash Point: | 346.9°C |
| Safety: | Poison by ingestion. Experimental teratogenic and reproductive effects. |
| PSA: | 66.84000 |
| LogP: | 4.62350 |
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Chemistry
Molecule structure of N-Formyljervine (CAS NO.66409-98-1):
IUPAC Name: (3'aS,7'aR,9R)-3-Hydroxy-3',6',10,11b-tetramethyl-11-oxospiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carbaldehyde
Molecular Weight: 453.61356 g/mol
Molecular Formula: C28H39NO4
Density: 1.22 g/cm3
Boiling Point: 650 °C at 760 mmHg
Flash Point: 346.9 °C
Index of Refraction: 1.597
Molar Refractivity: 126.03 cm3
Molar Volume: 369.6 cm3
Polarizability: 49.96×10-24 cm3
Surface Tension: 52 dyne/cm
Enthalpy of Vaporization: 109.72 kJ/mol
Vapour Pressure: 1.21E-19 mmHg at 25 °C
XLogP3-AA: 2.9
H-Bond Donor: 1
H-Bond Acceptor: 4
Tautomer Count: 5
Exact Mass: 453.287909
MonoIsotopic Mass: 453.287909
Topological Polar Surface Area: 66.8
Heavy Atom Count: 33
Complexity: 954
Defined Atom StereoCenter Count: 3
Undefined Atom StereoCenter Count: 7
Canonical SMILES: CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)O)C)N(C1)C=O
Isomeric SMILES: CC1C[C@@H]2[C@H](C([C@]3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)O)C)N(C1)C=O
InChIKey of N-Formyljervine (CAS NO.66409-98-1): WAULJAUXPVUQMT-HXQQKEKESA-N
Toxicity Data With Reference
| 1. | orl-ham LDLo:85 mg/kg | JAFCAU Journal of Agricultural and Food Chemistry. 26 (1978),564. |
Safety Profile
Poison by ingestion. Experimental teratogenic and reproductive effects.
Specification
N-Formyljervine (CAS NO.66409-98-1) is also named as BRN 1190429 ; Jervine, N-formyl- .