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26626-12-0 molecular structure
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(1S,5R,13R,14R,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10,14-diol

ChemBase ID: 170942
Molecular Formular: C17H21NO3
Molecular Mass: 287.35354
Monoisotopic Mass: 287.15214354
SMILES and InChIs

SMILES:
c1(c2c3c(cc1)C[C@@H]1[C@H]4[C@@]3([C@H]([C@@H](CC4)O)O2)CCN1C)O
Canonical SMILES:
O[C@@H]1CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O
InChI:
InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13+,16-,17-/m0/s1
InChIKey:
IJVCSMSMFSCRME-NOSXKOESSA-N

Cite this record

CBID:170942 http://www.chembase.cn/molecule-170942.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R,13R,14R,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10,14-diol
IUPAC Traditional name
(1S,5R,13R,14R,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10,14-diol
Synonyms
(5α,6β)-4,5-Epoxy-17-methyl-morphinan-3,6-diol
Dihydro-α-isomorphine
Dihydroisomorphine
6β-Hydromorphol
CAS Number
26626-12-0
PubChem SID
164226852
PubChem CID
9814448

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H948470 external link Add to cart
PubChem 9814448 external link
Data Source Data ID Price
TRC
H948470 external link Add to cart Please log in.
Data Source Data ID
PubChem 9814448 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.288932  H Acceptors
H Donor LogD (pH = 5.5) -1.9329233 
LogD (pH = 7.4) -0.52666694  Log P 1.0786494 
Molar Refractivity 79.1598 cm3 Polarizability 30.942667 Å3
Polar Surface Area 52.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H948470 external link
6β-Hydromorphol is a metabolite of Hydromorphone (H714650).

REFERENCES

REFERENCES

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  • • Zheng, M., et al.: Xenobiotica, 32, 427 (2002)
  • • Zheng, M., et al.: Life Sci., 75, 3129 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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