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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
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ChemBase ID:
131325
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Molecular Formular:
C23H27N3O6
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Molecular Mass:
441.47698
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Monoisotopic Mass:
441.1899856
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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
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Cite this record
CBID:131325 http://www.chembase.cn/molecule-131325.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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(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
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Synonyms
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Ergometrine maleate salt
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Ergonovine maleate salt
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Ergonovin 马来酸盐
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Ergometrin 马来酸盐
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CAS Number
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EC Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.998553
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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-1.3230772
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LogD (pH = 7.4)
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0.43092284
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Log P
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1.070696
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Molar Refractivity
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95.0519 cm3
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Polarizability
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37.447586 Å3
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Polar Surface Area
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68.36 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
E6500
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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. |
PATENTS
PATENTS
PubChem Patent
Google Patent