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Ergosinine

CAT: 1596-AR-E10178-06Size: 250 UnitsDry Ice: NoHazardous: No
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CAS Number
596-88-3
Molecular Formula
C30H37N5O5
Molecular Weight
547.66
API Name
Ergosinine

Chemical Information

Ergosinine

ergoclavinine has been reported in Epichloe typhina, Ipomoea capillacea, and other organisms with data available.

CAS Number596-88-3
PubChem CID10030389
IUPAC Name(6aR,9S)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Molecular FormulaC30H37N5O5
Molecular Weight547.6
XLogP1.8
Topological Polar Surface Area118
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count40
Formal Charge0
Complexity1140
SMILES
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
InChI
InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22+,23-,24-,29+,30-/m0/s1
InChIKey
NESVMZOPWPCFAU-YTVPIDCWSA-N
Chemical Structure
2D Structure
2D structure of Ergosinine
CAS: 596-88-3
CID: 10030389
Formula: C30H37N5O5
MW: 547.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight547.6
XLogP31.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass547.27946930
Monoisotopic Mass547.27946930
Topological Polar Surface Area118 Ų
Heavy Atom Count40
Formal Charge0
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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