Cas no 561-94-4 (Ergosine)

Ergosine structure
Ergosine structure
Product Name:Ergosine
CAS No:561-94-4
MF:C30H37N5O5
MW:547.645287275314
CID:370582
PubChem ID:105137
Update Time:2025-04-19

Ergosine Chemical and Physical Properties

Names and Identifiers

    • Ergotaman-3',6',18-trione,12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'a)-
    • ERGOSINE
    • 12'-hydroxy-5'-isobutyl-2'-methyl-ergotamane-18,3',6'-trione
    • NSC 122047
    • (5'alpha)-12'-Hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione
    • Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'-alpha)-
    • 6WF908487H
    • DTXSID50893989
    • (5'alpha)-12'-hydroxy-5'-isobutyl-2'-methyl-3',6',18-trioxoergotaman
    • ergosin
    • (5'alpha)-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-3',6',18-trioxoergotaman
    • NSC-122047
    • 561-94-4
    • (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
    • EINECS 209-226-6
    • UNII-6WF908487H
    • SCHEMBL260483
    • Q27106494
    • NS00080296
    • C09167
    • BRN 0102152
    • alpha-Ergosine
    • NESVMZOPWPCFAU-ZPRCMDFASA-N
    • 4-25-00-00961 (Beilstein Handbook Reference)
    • Ergosine (Ergoclavine)
    • Ergosine (6CI,7CI,8CI); (5'?)-12'-Hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione; 8H-Oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine, ergotaman-3',6',18-trione deriv.; Indolo[4,3-fg]quinoline, ergotaman-3',6',18-trione deriv.; NSC 122047; ?-Ergosine
    • 12'-hydroxy-2'-methyl-5' alpha-(2-methylpropyl)-8 alpha-ergotaman-3',6',18-trione
    • ERGOSINE [MI]
    • CHEBI:4823
    • Ergosine
    • 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
    • InChI Key： NESVMZOPWPCFAU-ZPRCMDFASA-N
    • SMILES： O1[C@](C)(C(N2[C@@H](CC(C)C)C(N3CCC[C@H]3[C@]12O)=O)=O)NC([C@@H]1C=C2C3C=CC=C4C=3C(=CN4)C[C@H]2N(C)C1)=O

Computed Properties

  • Exact Mass: 547.27900
  • Monoisotopic Mass: 547.27946930g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 40
  • Rotatable Bond Count: 4
  • Complexity: 1140
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 6
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.8
  • Topological Polar Surface Area: 118?2

Experimental Properties

  • Density: 1.42±0.1 g/cm3 (20 oC 760 Torr),
  • Melting Point: 224-225 oC
  • Boiling Point: 620.23°C (rough estimate)
  • Refractive Index: 1.603
  • Solubility: Insuluble (2.6E-3 g/L) (25 oC),
  • PSA: 118.21000
  • LogP: 1.99880
  • Specific Rotation: D20 -161° (chloroform)
  • Vapor Pressure: 0.0±0.3 mmHg at 25°C

Ergosine Security Information

Ergosine Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
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E599320-25mg
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