Products for Research Use Only
RegisterLogin

Ergosine

CAT: 1596-AR-E10197-06Size: 250 UnitsDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:1596-AR-E10197-06Size:250 Units
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
561-94-4
Molecular Formula
C30H37N5O5
Molecular Weight
547.66
API Name
Ergotamine

Chemical Information

Ergosine

Ergosine is an ergot alkaloid isolated from the fungus Epichloe typhina. It has a role as a fungal metabolite. It derives from a hydride of an ergotaman.

CAS Number561-94-4
PubChem CID105137
IUPAC Name(6aR,9R)-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+/m1/s1
InChIKey
NESVMZOPWPCFAU-ZPRCMDFASA-N
Chemical Structure
2D Structure
2D structure of Ergosine
CAS: 561-94-4
CID: 105137
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

Related Products

CatalogName
AR-E10194-01N-Nitroso Ergostine
AR-E10178-01Ergosinine
AR-E10201-01Ergoline-8-Carboxylic Acid Methyl Ester
AR-P29805-016-N-Methyl-8beta-Hydroxymethyl Ergoline
AR-P29806-016-N-Propyl-8beta-Mesyloxymethyl Ergoline
AR-P29807-016-N-Methyl-8beta-Mesyloxymethyl Ergoline
AR-P29808-016-N-Propyl-8beta-Methylthiomethyl Ergoline
AR-P29809-016-N-methyl-8beta-Methylthiomethyl Ergoline
AR-P29813-016-N-Propil-8beta-Aminomethyl Ergoline
AR-P29804-016-N-Propyl-8beta-Hydroxymethyl Ergoline

Alternative Products

CatalogName
FE40782Ergosine

Popular Products