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(15R)-15-[(14S)-10,14-dihydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-yl]-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
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ChemBase ID:
170055
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Molecular Formular:
C34H38N2O6
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Molecular Mass:
570.67532
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Monoisotopic Mass:
570.27298695
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SMILES and InChIs
SMILES:
c1(c2c3c(cc1)CC1C4C3(C(C(=O)C(C4)C3(C4C56c7c(c(ccc7CC(C5CC3)N(CC6)C)O)O4)O)O2)CCN1C)O
Canonical SMILES:
CN1CCC23C4C1Cc1c3c(OC2C(=O)C(C4)C2(O)CCC3C45C2Oc2c5c(CC3N(CC4)C)ccc2O)c(cc1)O
InChI:
InChI=1S/C34H38N2O6/c1-35-12-10-33-18-7-8-34(40,31(33)42-29-24(38)6-4-17(26(29)33)13-21(18)35)20-15-19-22-14-16-3-5-23(37)28-25(16)32(19,9-11-36(22)2)30(41-28)27(20)39/h3-6,18-22,30-31,37-38,40H,7-15H2,1-2H3
InChIKey:
WWFJVDWQNGHXOR-UHFFFAOYSA-N
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Cite this record
CBID:170055 http://www.chembase.cn/molecule-170055.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(15R)-15-[(14S)-10,14-dihydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-yl]-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
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IUPAC Traditional name
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(15R)-15-[(14S)-10,14-dihydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-yl]-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
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Synonyms
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Hydromorphone Aldol DimerDISCONTINUED
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.865077
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H Acceptors
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8
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H Donor
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3
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LogD (pH = 5.5)
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-2.8469982
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LogD (pH = 7.4)
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0.64560413
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Log P
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2.6064749
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Molar Refractivity
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155.3997 cm3
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Polarizability
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60.69297 Å3
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Polar Surface Area
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102.7 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Osbourne, R.J., et al.: Lancet, 828 (1988)
- • Carrupt, P.A., et al.: J. Med. Chem., 34, 1272 (1988)
- • Gorlitzer, K., et al.: Arch. Pharm., 327, 319 (1988)
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PATENTS
PATENTS
PubChem Patent
Google Patent