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6-N-Methyl-8beta-Hydroxymethyl Ergoline

CAT: 1596-AR-P29805-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-P29805-01Size:10 Units
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CAS Number
18051-16-6
Molecular Formula
C16H20N2O
Molecular Weight
256.34
API Name
Pergolide

Chemical Information

Dihydroelymoclavine

dihydroelymoclavine has been reported in Balansia henningsiana and Stictocardia tiliifolia with data available.

CAS Number18051-16-6
PubChem CID5274124
IUPAC Name[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
Molecular FormulaC16H20N2O
Molecular Weight256.34
XLogP1.9
Topological Polar Surface Area39.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count19
Formal Charge0
Complexity348
SMILES
CN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CO
InChI
InChI=1S/C16H20N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-4,7,10,13,15,17,19H,5-6,8-9H2,1H3/t10-,13-,15-/m1/s1
InChIKey
UFKTZIXVYHGAES-WDBKCZKBSA-N
Chemical Structure
2D Structure
2D structure of Dihydroelymoclavine
CAS: 18051-16-6
CID: 5274124
Formula: C16H20N2O
MW: 256.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight256.34
XLogP31.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass256.157563266
Monoisotopic Mass256.157563266
Topological Polar Surface Area39.3 Ų
Heavy Atom Count19
Formal Charge0
Complexity348
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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TRC-T393530-50MG(8beta)-N,N,6-Triethyl-9,10-didehydro-1-(1-oxopropyl)ergoline-8-carboxamide
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