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Dihydro ergotamine mesylate

CAT: 0926-FD21918-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-FD21918-01Size:100 mg
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CAS Number
6190-39-2
Synonyms
(5'a,10a) -9,10-Dihydro-12'-hydroxy-2'-methyl-5'- (phenylmethyl) ergotaman-3',6',18-trione
Smiles
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]5C[C@H]6[C@@H] (CC7=CNC8=CC=CC6=C78) N (C5) C.CS (=O) (=O) O
Molecular Formula
C34H41N5O8S
Molecular Weight
679.78 g/mol
Controlled
No

Chemical Information

Dihydroergotamine Mesylate

Dihydroergotamine Mesylate can cause developmental toxicity according to state or federal government labeling requirements.

CAS Number6190-39-2
PubChem CID71171
IUPAC Name(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-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
Molecular FormulaC34H41N5O8S
Molecular Weight679.8
Topological Polar Surface Area181
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count48
Formal Charge0
Complexity1260
SMILES
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]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O
InChI
InChI=1S/C33H37N5O5.CH4O3S/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,23-,25-,26+,27+,32-,33+;/m1./s1
InChIKey
ADYPXRFPBQGGAH-UMYZUSPBSA-N
Chemical Structure
2D Structure
2D structure of Dihydroergotamine Mesylate
CAS: 6190-39-2
CID: 71171
Formula: C34H41N5O8S
MW: 679.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight679.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass679.26758446
Monoisotopic Mass679.26758446
Topological Polar Surface Area181 Ų
Heavy Atom Count48
Formal Charge0
Complexity1260
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
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