Ergoline-8-Carboxylic Acid Methyl Ester

CAT: 1596-AR-E10201-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-E10201-01Size:10 Units

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CAS Number

30341-92-5

Synonyms

Methyl (6aR,9R,10aR) -4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxylate

Molecular Formula

C16H18N2O2

Molecular Weight

270.33

API Name

Ergotamine

Chemical Information

6-Nor-9,10-dihydrolysergic acid methyl ester

structure given in first source

CAS Number	30341-92-5
PubChem CID	161661
IUPAC Name	methyl (6aR,9R)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxylate
Molecular Formula	C16H18N2O2
Molecular Weight	270.33
XLogP	1.8
Topological Polar Surface Area	54.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	20
Formal Charge	0
Complexity	400

SMILES

COC(=O)[C@@H]1CC2[C@@H](CC3=CNC4=CC=CC2=C34)NC1

InChI

InChI=1S/C16H18N2O2/c1-20-16(19)10-5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18-8-10/h2-4,7,10,12,14,17-18H,5-6,8H2,1H3/t10-,12?,14-/m1/s1

InChIKey

ORIBUSCBDFDAIQ-GYYYEOQOSA-N

Chemical Structure

2D Structure

CAS: 30341-92-5

CID: 161661

Formula: C16H18N2O2

MW: 270.33

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	270.33
XLogP3	1.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	270.136827821
Monoisotopic Mass	270.136827821
Topological Polar Surface Area	54.1 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	400
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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AR-F01443-01	Finasteride Dihydro Carboxylic Acid Methyl Ester
AR-C06189-01	2-Methyl-Azepine-1-Carboxylic Acid Methyl Ester
AR-C06191-01	4-Methyl-Azepine-1-Carboxylic Acid Methyl Ester
AR-C06190-01	3-Methyl-Azepine-1-Carboxylic Acid Methyl Ester
AR-F09661-01	(6R) -6,8-Dihydroxyoctanoic acid methyl ester
AR-F09667-01	Nervonic Acid Methyl Ester
AR-C07443-01	Hyodeoxycholic Acid Methyl Ester

Catalog	Name
ATB25077-01	Ergoline-8β-carboxylic acid methyl ester hydrochloride
sc-337018	6- (2-Propenyl) -ergoline-8-carboxylic acid methyl ester
TRC-E599570-5MG	Ergoline-8Beta-carboxylic Acid Methyl Ester Hydrochloride
TRC-D297535-2.5MG	(10Beta)-8,9-Didehydro-6-methyl-ergoline-8-carboxylic Acid Methyl Ester
TRC-D297535-10MG	(10b)-8,9-Didehydro-6-methyl-ergoline-8-carboxylic Acid Methyl Ester
GTR19216336-01	Methyl Ergoline Acid
T548765	Torsemide Carboxylic Acid Methyl Ester
TRC-F342035-25MG	Finasteride Carboxylic Acid Methyl Ester
IV183531-01	Vildagliptin carboxylic acid methyl ester
005927	Celecoxib Carboxylic Acid Methyl Ester