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(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol; (2R,3R)-2,3-dihydroxybutanedioic acid
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ChemBase ID:
131474
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Molecular Formular:
C25H35NO8
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Molecular Mass:
477.5473
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Monoisotopic Mass:
477.23626709
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SMILES and InChIs
SMILES:
c1cc2c(cc1O)[C@@]13CCCC[C@]1([C@H](C2)N(CC3)CC1CCC1)O.[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.Oc1ccc2c(c1)[C@]13CCCC[C@]3([C@H](C2)N(CC1)CC1CCC1)O
InChI:
InChI=1S/C21H29NO2.C4H6O6/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15;5-1(3(7)8)2(6)4(9)10/h6-7,13,15,19,23-24H,1-5,8-12,14H2;1-2,5-6H,(H,7,8)(H,9,10)/t19-,20+,21-;1-,2-/m11/s1
InChIKey:
GMTYREVWZXJPLF-BTVKVFNOSA-N
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Cite this record
CBID:131474 http://www.chembase.cn/molecule-131474.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol; (2R,3R)-2,3-dihydroxybutanedioic acid
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IUPAC Traditional name
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L(+)-tartaric acid; butorphanol
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Synonyms
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L-N-Cyclobutylmethyl-3,14-dihydroxymorphinan (+)-tartrate salt
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Butorphanol (+)-tartrate salt
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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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9.864343
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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0.16574237
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LogD (pH = 7.4)
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0.8131535
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Log P
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2.8903294
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Molar Refractivity
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95.921 cm3
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Polarizability
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37.629734 Å3
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Polar Surface Area
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43.7 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
PATENTS
PATENTS
PubChem Patent
Google Patent