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129-51-1 molecular structure
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(2Z)-but-2-enedioic acid; (4R,7R)-N-[(2S)-1-hydroxypropan-2-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,9,12(16),13-pentaene-4-carboxamide

ChemBase ID: 131325
Molecular Formular: C23H27N3O6
Molecular Mass: 441.47698
Monoisotopic Mass: 441.1899856
SMILES and InChIs

SMILES:
C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)C.C(=C\C(=O)O)\C(=O)O
Canonical SMILES:
OC(=O)/C=C\C(=O)O.OC[C@@H](NC(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)C
InChI:
InChI=1S/C19H23N3O2.C4H4O4/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13;5-3(6)1-2-4(7)8/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,13+,17+;/m0./s1
InChIKey:
YREISLCRUMOYAY-IIPCNOPRSA-N

Cite this record

CBID:131325 http://www.chembase.cn/molecule-131325.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-but-2-enedioic acid; (4R,7R)-N-[(2S)-1-hydroxypropan-2-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,9,12(16),13-pentaene-4-carboxamide
IUPAC Traditional name
(4R,7R)-N-[(2S)-1-hydroxypropan-2-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,9,12(16),13-pentaene-4-carboxamide; maleic acid
Synonyms
Ergometrine maleate salt
Ergonovine maleate salt
Ergonovin 马来酸盐
Ergometrin 马来酸盐
CAS Number
129-51-1
EC Number
204-953-5
MDL Number
MFCD00672896
PubChem SID
162225603
PubChem CID
6437065

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
E6500 external link Add to cart Please log in.
Data Source Data ID
PubChem 6437065 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.998553  H Acceptors
H Donor LogD (pH = 5.5) -1.3230772 
LogD (pH = 7.4) 0.43092284  Log P 1.070696 
Molar Refractivity 95.0519 cm3 Polarizability 37.447586 Å3
Polar Surface Area 68.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
RTECS
KE5250000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
1544 expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
23/24/25 expand Show data source
Safety Statements
36/37-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H331 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1544 6.1/PG 2 expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - E6500 external link
Biochem/physiol Actions
Oxytocic, stimulates contraction of uterine muscle; partial agonist at serotonergic and dopaminergic receptors in CNS; selective, potent antagonist at smooth muscle serotonergic receptors.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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