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607732-61-6 molecular structure
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(1S,5R,13R,17S)-4-(cyclopropylmethyl)-9-[(1S,13R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-14-oxo-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18)-trien-9-yl]-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one

ChemBase ID: 162371
Molecular Formular: C40H44N2O8
Molecular Mass: 680.78596
Monoisotopic Mass: 680.30976638
SMILES and InChIs

SMILES:
c1(c2c3c(cc1c1c(c4c5c(c1)CC1[C@]6([C@@]5([C@H](C(=O)CC6)O4)CCN1CC1CC1)O)O)C[C@@H]1[C@]4([C@@]3([C@H](C(=O)CC4)O2)CCN1CC1CC1)O)O
Canonical SMILES:
O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(CC2N(CC3)CC2CC2)cc(c1O)c1cc2C[C@H]3N(CC[C@]45c2c(c1O)O[C@H]4C(=O)CC[C@@]35O)CC1CC1)O
InChI:
InChI=1S/C40H44N2O8/c43-25-5-7-39(47)27-15-21-13-23(31(45)33-29(21)37(39,35(25)49-33)9-11-41(27)17-19-1-2-19)24-14-22-16-28-40(48)8-6-26(44)36-38(40,30(22)34(50-36)32(24)46)10-12-42(28)18-20-3-4-20/h13-14,19-20,27-28,35-36,45-48H,1-12,15-18H2/t27?,28?,35-,36-,37-,38-,39+,40+/m0/s1
InChIKey:
NGSAYZAPVYNVHK-VLLWXXIVSA-N

Cite this record

CBID:162371 http://www.chembase.cn/molecule-162371.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R,13R,17S)-4-(cyclopropylmethyl)-9-[(1S,13R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-14-oxo-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18)-trien-9-yl]-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
IUPAC Traditional name
(1S,5R,13R,17S)-4-(cyclopropylmethyl)-9-[(1S,13R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-14-oxo-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18)-trien-9-yl]-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
Synonyms
(5α)-(5'α)-17,17'-Bis(cyclopropylmethyl)-4,5:4',5'-diepoxy-3,3',14,14'-tetrahydroxy-[2,2'-bimorphinan]-6,6'-dione
Pseudonaltrexone
Naltrexone Impurity
2,2'-Bisnaltrexone (Naltrexone Impurity)
CAS Number
607732-61-6
PubChem SID
162256506
PubChem CID
46780838

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B504500 external link Add to cart
PubChem 46780838 external link
Data Source Data ID Price
TRC
B504500 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780838 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 182.0812 cm3 Polarizability 72.40851 Å3
Polar Surface Area 140.0 Å2 Rotatable Bonds
Lipinski's Rule of Five false  Acid pKa 9.610218 
H Acceptors 10  H Donor
LogD (pH = 5.5) -3.449992  LogD (pH = 7.4) -0.32642555 
Log P 2.132771 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
>200°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B504500 external link
Degradation product of Naltrexone.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Soni, S., et al.: J. Forensic Sci., 24, 437 (1979)
  • • Kambia, K., et al.: Biomed. Chromatogr., 14, 151 (1979)
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PATENTS

PATENTS

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INTERNET

INTERNET

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