Name: Name:Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'α,10α)-, methanesulfonate (1:1)
Brand: Angene
SKU: AG002P9C
Rating: 90 (10 reviews)

Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'α,10α)-, methanesulfonate (1:1)

CAS No.:

24730-10-7

Catalog Number:

AG002P9C

Molecular Formula:

C35H43N5O9S

Molecular Weight:

709.8090

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Product Description

Catalog Number:

AG002P9C

Chemical Name:

Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'α,10α)-, methanesulfonate (1:1)

CAS Number:

24730-10-7

Molecular Formula:

C35H43N5O9S

Molecular Weight:

709.8090

MDL Number:

MFCD00153792

IUPAC Name:

(6aR,9R,10aR)-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,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid

InChI:

InChI=1S/C35H41N5O5.CH4O3S/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;1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;/m1./s1

InChI Key:

SPXACGZWWVIDGR-SPZWACKZSA-N

SMILES:

OS(=O)(=O)O.CN1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=O)N[C@@]1(O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O)C(C)C

EC Number:

246-434-6

UNII:

DS7CL18UAM

Properties

Complexity:

1300

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

707.299g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

707.843g/mol

Monoisotopic Mass:

707.299g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

181A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

Literature

Title	Journal
Exploration of natural compounds as sources of new bifunctional scaffolds targeting cholinesterases and beta amyloid aggregation: the case of chelerythrine.	Bioorganic & medicinal chemistry 20121115
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101
Roles of adenosine and serotonin receptors on the antinociception of sildenafil in the spinal cord of rats.	Yonsei medical journal 20101101
High-performance liquid chromatographic determination of dihydroergocristine in a pharmaceutical formulation with fluorescence detection.	Journal of AOAC International 20100101
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum.	Nature chemical biology 20091001
Identification and human pharmacokinetics of dihydroergotoxine metabolites in man: preliminary results.	Biopharmaceutics & drug disposition 20080101
Microsphere-based protease assays and screening application for lethal factor and factor Xa.	Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Pharmacokinetics of dihydroergocristine and its major metabolite 8'-hydroxy-dihydroergocristine in human plasma.	Current drug metabolism 20051201
Spinal gabapentin and antinociception: mechanisms of action.	Journal of Korean medical science 20030401

Properties