α-Ergocryptine

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CAS Number

511-09-1

Synonyms

Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'α)-; Ergocryptine (6CI,8CI); (5'α)-12'-Hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trione; 8H-Oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine, ergotaman-3',6',18-trione deriv.; Indolo[4,3-fg]quinoline, ergotaman-3',6',18-trione deriv.; Ergokryptine; NSC 169479; NSC 407319; α-Ergocryptine; α-Ergokryptine; (6aR,9R)-N-[(2R,5S,10aS,10bS)-10b-Hydroxy-2-(1-methylethyl)-5-(2-methylpropyl)-3,6-dioxooctahydro-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

Hazard Statement

Toxic if swallowed; UN number: UN1544; Packing Group: III

Purity

>95% (HPLC)

Smiles

CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C

Molecular Formula

C32 H41 N5 O5

Molecular Weight

575.7

InChI

InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1

Shipping Conditions

Room Temperature

Storage Conditions

-20°C

Chemical Information

Ergocryptine

Alpha-ergocryptine is ergotaman bearing hydroxy, isopropyl, and 2-methylpropyl groups at the 12', 2' and 5' positions, respectively, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid. Ergocryptine discussed in the literature prior to 1967, when beta-ergocryptine was separated from alpha-ergocryptine, is now referred to as alpha-ergocryptine. It derives from a hydride of an ergotaman.

CAS Number	511-09-1
PubChem CID	134551
IUPAC Name	(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-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 Formula	C32H41N5O5
Molecular Weight	575.7
XLogP	2.7
Topological Polar Surface Area	118
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	42
Formal Charge	0
Complexity	1190

SMILES

CC(C)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

InChIKey

YDOTUXAWKBPQJW-NSLWYYNWSA-N

Chemical Structure

2D Structure

CAS: 511-09-1

CID: 134551

Formula: C32H41N5O5

MW: 575.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	575.7
XLogP3	2.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	575.31076943
Monoisotopic Mass	575.31076943
Topological Polar Surface Area	118 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	1190
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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TRC-E597522-25MG	alpha-Ergocryptinine-d3
TRC-E597527-25MG	beta-Ergocryptinine-d3
TRC-E597520-1MG	Alpha-Ergocryptinine (contains up to 10% Ethyl Acetate)

Alternative Products

Catalog	Name
TN10306-01	β-Ergocryptine
274997-01	A-Ergocryptine
20-RDIWERG	Ergocryptine antibody
AR-E10173-01	Beta-Ergocryptine
MBS3847213-01	ALPHA-ERGOCRYPTINE
AR-E01688-01	Dihydro-a-Ergocryptine
A12432-10	ALPHA-ERGOCRYPTINE 10mg
FE40777	B-Ergocryptine
A12432-100	ALPHA-ERGOCRYPTINE 100mg
A12432-25	ALPHA-ERGOCRYPTINE 25mg

α-Ergocryptine

Chemical Information

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