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ergotamine structure, CAS 113-15-5

ergotamine

CAS Number113-15-5

SynonymsCCRIS 487; EINECS 206-835-9; Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'alpha)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1) (salt); Ergotamine tartrate (2:1) (salt); Ergotamine tartrate (VAN)

Molecular FormulaC70H76N10O16

Molecular Weight656.70

Purity

Density

Boiling Point

Melting Point~195 °C (dec.) (lit.)

Flash Point

Appearance

EINECS

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Symbol

Signal Word

Cat. No.: 2A-1177722 Purity:
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Chemical & Physical Properties
CAS Number113-15-5
Catalog No.2A-1177722
SynonymsCCRIS 487; EINECS 206-835-9; Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'alpha)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1) (salt); Ergotamine tartrate (2:1) (salt); Ergotamine tartrate (VAN)
Molecular FormulaC70H76N10O16
Molecular Weight656.70
Melting Point~195 °C (dec.) (lit.)
PubChem ID329798994
MDL NumberMFCD08277639
SMILESO[C@H]([C@@H](O)C(O)=O)C(O)=O.CN1C[C@@H](C=C2C1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)C7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O.CN9C[C@@H](C=C%10C9Cc%11c[nH]c%12cccc%10c%11%12)C(=O)N[C@]%13(C)O[C@@]%14(O)C%15CCCN%15C(=O)[C@H](Cc%16ccccc%16)N%14C%13=O
InChI1S/2C33H35N5O5.C4H6O6/c2*1-32(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;5-1(3(7)8)2(6)4(9)10/h2*3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t2*21-,25-,26+,27+,32-,33+;1-,2-/m111/s1
InChI KeyCJMJLDQKTOJACI-BGQAIRJTSA-N
Beilstein/REAXYS6173437
NACRES CodeNA.24
UNSPSC12352210
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