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Jervinone

CAT: 0931-T82009-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T82009-01Size:5 mg
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CAS Number
469-60-3
Bioactivity
Jervinone, an alkaloid metabolite derived from Veratrum, is isolated from the mold Cunninghamella echinulata [1].
Smiles
CC=1[C@@]2(O[C@]3([C@]([C@H]2C)(NC[C@@H](C)C3)[H])[H])CC[C@@]4(C1C(=O)[C@]5([C@]4(CCC=6[C@]5(C)CCC(=O)C6)[H])[H])[H]
Molecular Formula
C27H37NO3
Molecular Weight
423.59
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Jervinone

AC1LCTMJ has been reported in Veratrum album with data available.

CAS Number469-60-3
PubChem CID637157
IUPAC Name(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,5,6,6a,6b,7,8,11a-octahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3,11-dione
Molecular FormulaC27H37NO3
Molecular Weight423.6
XLogP2.9
Topological Polar Surface Area55.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count31
Formal Charge0
Complexity917
SMILES
C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@@]6([C@H]5C(=O)C4=C3C)C)C)NC1
InChI
InChI=1S/C27H37NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h12,14,16,19-21,23-24,28H,5-11,13H2,1-4H3/t14-,16+,19-,20-,21+,23+,24-,26-,27-/m0/s1
InChIKey
KLTPAUQDYRELPI-WKWNSBFHSA-N
Chemical Structure
2D Structure
2D structure of Jervinone
CAS: 469-60-3
CID: 637157
Formula: C27H37NO3
MW: 423.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight423.6
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass423.27734404
Monoisotopic Mass423.27734404
Topological Polar Surface Area55.4 Ų
Heavy Atom Count31
Formal Charge0
Complexity917
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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