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21020-34-8 molecular structure
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(1'R,9'R,10'S)-4'-methoxy-17'-methyl-3'-phenoxy-17'-azaspiro[1,3-dioxolane-2,13'-tetracyclo[7.5.3.01,10.02,7]heptadecane]-2'(7'),3',5'-trien-10'-ol

ChemBase ID: 170749
Molecular Formular: C26H31NO5
Molecular Mass: 437.52804
Monoisotopic Mass: 437.2202231
SMILES and InChIs

SMILES:
c1(c(c2c(cc1)C[C@@H]1[C@]3([C@@]2(CC2(CC3)OCCO2)CCN1C)O)Oc1ccccc1)OC
Canonical SMILES:
COc1ccc2c(c1Oc1ccccc1)[C@@]13CCN([C@H](C2)[C@]3(O)CCC2(C1)OCCO2)C
InChI:
InChI=1S/C26H31NO5/c1-27-13-12-24-17-25(30-14-15-31-25)10-11-26(24,28)21(27)16-18-8-9-20(29-2)23(22(18)24)32-19-6-4-3-5-7-19/h3-9,21,28H,10-17H2,1-2H3/t21-,24-,26-/m1/s1
InChIKey:
OXNBTXGUEQFEQC-YMVVMYQSSA-N

Cite this record

CBID:170749 http://www.chembase.cn/molecule-170749.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1'R,9'R,10'S)-4'-methoxy-17'-methyl-3'-phenoxy-17'-azaspiro[1,3-dioxolane-2,13'-tetracyclo[7.5.3.01,10.02,7]heptadecane]-2'(7'),3',5'-trien-10'-ol
IUPAC Traditional name
(1'R,9'R,10'S)-4'-methoxy-17'-methyl-3'-phenoxy-17'-azaspiro[1,3-dioxolane-2,13'-tetracyclo[7.5.3.01,10.02,7]heptadecane]-2'(7'),3',5'-trien-10'-ol
Synonyms
14-Hydroxy-3-methoxy-17-methyl-4-phenoxy-morphinan-6-one Cyclic Ethylene Acetal
14-Hydroxy-3-methoxy-17-methyl-6-oxo-4-phenoxy-morphinan 6-Ethylene Ketal
CAS Number
21020-34-8
PubChem SID
164226659
PubChem CID
71749121

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H946310 external link Add to cart
PubChem 71749121 external link
Data Source Data ID Price
TRC
H946310 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749121 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 60.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 13.638425 
H Acceptors H Donor
LogD (pH = 5.5) 0.11904625  LogD (pH = 7.4) 1.8221935 
Log P 3.1495454  Molar Refractivity 120.9921 cm3
Polarizability 47.573204 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Off-White Foam expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H946310 external link
(-)-Butorphanol intermediate.

REFERENCES

REFERENCES

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  • • Li, F., et al.: Chem. Biol. Drug Des., 74, 335 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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