Cas no 22336-84-1 (Ergotaman-3',6',18-trione,12'-hydroxy-1,2'-dimethyl-5'-(phenylmethyl)-, (5'a)-)
22336-84-1 structure
Product Name:Ergotaman-3',6',18-trione,12'-hydroxy-1,2'-dimethyl-5'-(phenylmethyl)-, (5'a)-
CAS No:22336-84-1
MF:C34H37N5O5
MW:595.688088178635
CID:257700
PubChem ID:65703
Update Time:2025-04-19
Ergotaman-3',6',18-trione,12'-hydroxy-1,2'-dimethyl-5'-(phenylmethyl)-, (5'a)- Chemical and Physical Properties
Names and Identifiers
-
- Ergotaman-3',6',18-trione,12'-hydroxy-1,2'-dimethyl-5'-(phenylmethyl)-, (5'a)-
- Metergotamine
- 1-Methylergotamin
- 1-Methylergotamine
- Metergotamina
- Metergotaminum
- UNII-V7O172Q572
- METERGOTAMINE [WHO-DD]
- SCHEMBL1818518
- ERGOTAMAN-3',6',18-TRIONE, 12'-HYDROXY-1,2'-DIMETHYL-5'-(PHENYLMETHYL)-,(5'.ALPHA.)-
- methylergotamine
- Metergotaminum (Latin)
- Metergotamina [INN-Spanish]
- CHEMBL2106428
- (6aR,9R)-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]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
- DTXCID0099364
- MY-25 [AS BITARTRATE]
- NS00125492
- Q27291636
- DTXSID80176873
- V7O172Q572
- Metergotamine [INN]
- MY-25 FREE BASE
- 22336-84-1
- ERGOTAMAN-3',6',18-TRIONE, 12'-HYDROXY-1,2'-DIMETHYL-5'-(PHENYLMETHYL)-,(5'alpha)-
- Metergotaminum [INN-Latin]
- Metergotamina [Spanish]
- Metergotaminum [Latin]
-
- Inchi： 1S/C34H37N5O5/c1-33(32(42)39-27(15-20-9-5-4-6-10-20)31(41)38-14-8-13-28(38)34(39,43)44-33)35-30(40)22-16-24-23-11-7-12-25-29(23)21(18-36(25)2)17-26(24)37(3)19-22/h4-7,9-12,16,18,22,26-28,43H,8,13-15,17,19H2,1-3H3,(H,35,40)/t22-,26-,27+,28+,33-,34+/m1/s1
- InChI Key： SZUQJDJBJHBVBO-CTTKVJGISA-N
- SMILES： O1[C@](C)(C(N2[C@@H](CC3C=CC=CC=3)C(N3CCC[C@H]3[C@]12O)=O)=O)NC([C@@H]1C=C2C3C=CC=C4C=3C(=CN4C)C[C@H]2N(C)C1)=O
Computed Properties
- Exact Mass: 595.27900
- Monoisotopic Mass: 595.279469
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 44
- Rotatable Bond Count: 4
- Complexity: 1250
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 6
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 107
- XLogP3: 2
Experimental Properties
- Density: 1.48
- Boiling Point: 909.1°Cat760mmHg
- Flash Point: 503.6°C
- Refractive Index: 1.744
- PSA: 107.35000
- LogP: 2.20580
Ergotaman-3',6',18-trione,12'-hydroxy-1,2'-dimethyl-5'-(phenylmethyl)-, (5'a)- Related Literature
-
Riccardo Zanni,Maria Galvez-Llompart,Jorge Galvez New J. Chem. 2021 45 8654
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