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Ergocristam

CAT: 0931-TN11374-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN11374-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
50868-53-6
Target
Others
Related Pathways
Others
Bioactivity
Ergocristam is a derivative of ergot alkaloid. The formation mechanism of Ergocristam involves the inversion of L-proline configuration, which hinders ergopetide cyclization. Ergocristam can serve as a marker for studying the biosynthetic pathways of ergot alkaloids.
Smiles
CN1[C@]2(C(C=3C=4C(C2)=CNC4C=CC3)=C[C@@H](C(N[C@H](C(=O)N5[C@@H](CC6=CC=CC=C6)C(=O)N7[C@@](C5=O)(CCC7)[H])C(C)C)=O)C1)[H]
Molecular Formula
C35H39N5O4
Molecular Weight
593.72
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Ergocristam

ergocristam has been reported in Claviceps grohii with data available.

CAS Number50868-53-6
PubChem CID101428704
IUPAC Name(6aR,9R)-N-[(2S)-1-[(3S,8aR)-3-benzyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]-3-methyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Molecular FormulaC35H39N5O4
Molecular Weight593.7
XLogP3.8
Topological Polar Surface Area106
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count44
Formal Charge0
Complexity1200
SMILES
CC(C)[C@@H](C(=O)N1[C@H](C(=O)N2CCC[C@@H]2C1=O)CC3=CC=CC=C3)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C
InChI
InChI=1S/C35H39N5O4/c1-20(2)31(35(44)40-29(15-21-9-5-4-6-10-21)33(42)39-14-8-13-27(39)34(40)43)37-32(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-28(25)38(3)19-23/h4-7,9-12,16,18,20,23,27-29,31,36H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28-,29+,31+/m1/s1
InChIKey
KMDKLWZQLMBIBS-HVWSGMRBSA-N
Chemical Structure
2D Structure
2D structure of Ergocristam
CAS: 50868-53-6
CID: 101428704
Formula: C35H39N5O4
MW: 593.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight593.7
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass593.30020474
Monoisotopic Mass593.30020474
Topological Polar Surface Area106 Ų
Heavy Atom Count44
Formal Charge0
Complexity1200
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19266163-01Ergocristam

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