U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C35H39N5O5.H3O4P
Molecular Weight 707.7098
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ERGOCRISTINE PHOSPHATE

SMILES

OP(O)(O)=O.[H][C@@]12CCCN1C(=O)[C@H](CC3=CC=CC=C3)N4C(=O)[C@](NC(=O)[C@H]5CN(C)[C@]6([H])CC7=CNC8=CC=CC(=C78)C6=C5)(O[C@@]24O)C(C)C

InChI

InChIKey=SCTIUNDDSVXTLN-GRMMLOPMSA-N
InChI=1S/C35H39N5O5.H3O4P/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/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41);(H3,1,2,3,4)/t23-,27-,28+,29+,34-,35+;/m1./s1

HIDE SMILES / InChI

Approval Year

Name Type Language
ERGOCRISTINE PHOSPHATE
MI   WHO-DD  
Common Name English
Ergocristine phosphate [WHO-DD]
Common Name English
ERGOTAMAN-3',6',18-TRIONE, 12'-HYDROXY-2'-(1-METHYLETHYL)-5'-(PHENYLMETHYL)-, (5'.ALPHA.)-, PHOSPHATE (1:1) (SALT)
Common Name English
ERGOCRISTINE PHOSPHATE [MI]
Common Name English
Classification Tree Code System Code
DEA NO. 8612
Created by admin on Sat Dec 16 10:09:20 GMT 2023 , Edited by admin on Sat Dec 16 10:09:20 GMT 2023
Code System Code Type Description
PUBCHEM
20841970
Created by admin on Sat Dec 16 10:09:20 GMT 2023 , Edited by admin on Sat Dec 16 10:09:20 GMT 2023
PRIMARY
EPA CompTox
DTXSID70214450
Created by admin on Sat Dec 16 10:09:20 GMT 2023 , Edited by admin on Sat Dec 16 10:09:20 GMT 2023
PRIMARY
MERCK INDEX
m4976
Created by admin on Sat Dec 16 10:09:20 GMT 2023 , Edited by admin on Sat Dec 16 10:09:20 GMT 2023
PRIMARY Merck Index
CAS
55852-81-8
Created by admin on Sat Dec 16 10:09:20 GMT 2023 , Edited by admin on Sat Dec 16 10:09:20 GMT 2023
PRIMARY
FDA UNII
F5A82G33MC
Created by admin on Sat Dec 16 10:09:20 GMT 2023 , Edited by admin on Sat Dec 16 10:09:20 GMT 2023
PRIMARY
EVMPD
SUB13698MIG
Created by admin on Sat Dec 16 10:09:20 GMT 2023 , Edited by admin on Sat Dec 16 10:09:20 GMT 2023
PRIMARY
CAS
6424-36-8
Created by admin on Sat Dec 16 10:09:20 GMT 2023 , Edited by admin on Sat Dec 16 10:09:20 GMT 2023
NON-SPECIFIC STOICHIOMETRY
ECHA (EC/EINECS)
229-182-1
Created by admin on Sat Dec 16 10:09:20 GMT 2023 , Edited by admin on Sat Dec 16 10:09:20 GMT 2023
PRIMARY
SMS_ID
100000078951
Created by admin on Sat Dec 16 10:09:20 GMT 2023 , Edited by admin on Sat Dec 16 10:09:20 GMT 2023
PRIMARY