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Ergovaline

CAT: 1596-AR-E10209-05Size: 150Dry Ice: NoHazardous: No
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CAT#:1596-AR-E10209-05Size:150
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CAS Number
2873-38-3
Molecular Formula
C29H35N5O5
Molecular Weight
533.63
API Name
Ergovaline

Chemical Information

Ergovaline

Ergovaline is a peptide ergot alkaloid.

CAS Number2873-38-3
PubChem CID104843
IUPAC Name(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-propan-2-yl-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 FormulaC29H35N5O5
Molecular Weight533.6
XLogP1.4
Topological Polar Surface Area118
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count39
Formal Charge0
Complexity1130
SMILES
CC(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/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)/t17-,21-,22+,24+,28-,29+/m1/s1
InChIKey
BGHDUTQZGWOQIA-VQSKNWBGSA-N
Chemical Structure
2D Structure
2D structure of Ergovaline
CAS: 2873-38-3
CID: 104843
Formula: C29H35N5O5
MW: 533.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight533.6
XLogP31.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass533.26381923
Monoisotopic Mass533.26381923
Topological Polar Surface Area118 Ų
Heavy Atom Count39
Formal Charge0
Complexity1130
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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Alternative Products

CatalogName
TRC-E600050-1MGErgovaline
TRC-E600052-5MGErgovaline-d3

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