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Pribolab® Ergocristine

CAT: 1448-MSS1048-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:1448-MSS1048-01Size:1 mg
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CAS Number
511-08-0

Chemical Information

Ergocristine

Ergocristine is ergotaman bearing benzyl, hydroxy, and isopropyl groups at the 5', 12' and 2' positions, respectively, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid. It derives from a hydride of an ergotaman.

CAS Number511-08-0
PubChem CID31116
IUPAC Name(6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-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 FormulaC35H39N5O5
Molecular Weight609.7
XLogP3
Topological Polar Surface Area118
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count45
Formal Charge0
Complexity1270
SMILES
CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C
InChI
InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1
InChIKey
HEFIYUQVAZFDEE-MKTPKCENSA-N
Chemical Structure
2D Structure
2D structure of Ergocristine
CAS: 511-08-0
CID: 31116
Formula: C35H39N5O5
MW: 609.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight609.7
XLogP33
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass609.29511936
Monoisotopic Mass609.29511936
Topological Polar Surface Area118 Ų
Heavy Atom Count45
Formal Charge0
Complexity1270
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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CatalogName
CS-T-54141Ergocristine
bs-71164RErgocristine antibody
AR-E10170-01N-Nitroso Ergocristine
AR-E01670-018'-Hydroxy-Dihydro Ergocristine

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