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Beta-Ergocryptine

CAT: 1596-AR-E10173-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E10173-01Size:10 Units
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CAS Number
20315-46-2
Molecular Formula
C32H41N5O5
Molecular Weight
575.71
API Name
Ergocryptine

Chemical Information

Beta-Ergocryptine

β-ergocryptine has been reported in Festuca rubra and Claviceps purpurea with data available.

CAS Number20315-46-2
PubChem CID15586930
IUPAC Name(6aR,9R)-N-[(1S,2S,4R,7S)-7-[(2S)-butan-2-yl]-2-hydroxy-5,8-dioxo-4-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 FormulaC32H41N5O5
Molecular Weight575.7
XLogP2.7
Topological Polar Surface Area118
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count42
Formal Charge0
Complexity1190
SMILES
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
InChI
InChI=1S/C32H41N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18-,20+,24+,25-,27-,31+,32-/m0/s1
InChIKey
YYWXOXLDOMRDHW-SDMXVIBFSA-N
Chemical Structure
2D Structure
2D structure of Beta-Ergocryptine
CAS: 20315-46-2
CID: 15586930
Formula: C32H41N5O5
MW: 575.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight575.7
XLogP32.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass575.31076943
Monoisotopic Mass575.31076943
Topological Polar Surface Area118 Ų
Heavy Atom Count42
Formal Charge0
Complexity1190
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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