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(2S,3S)-2,3-dihydroxybutanedioic acid; (4R,7R)-N,N-diethyl-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:
131185
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Molecular Formular:
C24H31N3O7
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Molecular Mass:
473.51884
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Monoisotopic Mass:
473.21620035
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SMILES and InChIs
SMILES:
CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)C.[C@H]([C@@H](C(=O)O)O)(C(=O)O)O
Canonical SMILES:
OC(=O)[C@H]([C@@H](C(=O)O)O)O.CCN(C(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)CC
InChI:
InChI=1S/C20H25N3O.C4H6O6/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14;5-1(3(7)8)2(6)4(9)10/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t14-,18-;1-,2-/m10/s1
InChIKey:
HQMPRARIZOUKRO-JDQBHMBOSA-N
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Cite this record
CBID:131185 http://www.chembase.cn/molecule-131185.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3S)-2,3-dihydroxybutanedioic acid; (4R,7R)-N,N-diethyl-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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(2S,3S)-2,3-dihydroxybutanedioic acid; (4R,7R)-N,N-diethyl-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide
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IUPAC Traditional name
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(4R,7R)-N,N-diethyl-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,9,12(16),13-pentaene-4-carboxamide; D-tartaric acid
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D-tartaric acid; lysergic acid diethylamide
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Synonyms
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D-Lysergic acid diethylamide (+)-tartrate salt
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Delysid
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麦角二乙胺
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D-麦角酸二乙酰胺 (+)-酒石酸盐
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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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17.018362
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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-0.15770875
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LogD (pH = 7.4)
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1.6029848
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Log P
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2.281515
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Molar Refractivity
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98.7347 cm3
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Polarizability
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38.704967 Å3
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Polar Surface Area
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39.34 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent