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16614-60-1 molecular structure
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(1S,2R,6S,14R,15R,16R)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-11,15-dimethoxy-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7,9,11-triene-3-carbonitrile

ChemBase ID: 165120
Molecular Formular: C27H36N2O4
Molecular Mass: 452.58574
Monoisotopic Mass: 452.26750764
SMILES and InChIs

SMILES:
c1(c2c3c(cc1)C[C@@H]1[C@]45[C@@]3([C@H]([C@]([C@H](C4)C(C(C)(C)C)(C)O)(CC5)OC)O2)CCN1C#N)OC
Canonical SMILES:
N#CN1CC[C@]23[C@]45[C@H]1Cc1c2c(O[C@H]3[C@@](CC4)([C@H](C5)C(C(C)(C)C)(O)C)OC)c(cc1)OC
InChI:
InChI=1S/C27H36N2O4/c1-23(2,3)24(4,30)18-14-25-9-10-27(18,32-6)22-26(25)11-12-29(15-28)19(25)13-16-7-8-17(31-5)21(33-22)20(16)26/h7-8,18-19,22,30H,9-14H2,1-6H3/t18-,19-,22-,24?,25-,26+,27-/m1/s1
InChIKey:
BNIUSDKOHBJDSD-ZGPFIDFOSA-N

Cite this record

CBID:165120 http://www.chembase.cn/molecule-165120.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,6S,14R,15R,16R)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-11,15-dimethoxy-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7,9,11-triene-3-carbonitrile
IUPAC Traditional name
(1S,2R,6S,14R,15R,16R)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-11,15-dimethoxy-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7,9,11-triene-3-carbonitrile
Synonyms
[5α,7α(S)]-4,5-Epoxy-18,19-dihydro-7-(1-hydroxy-1,2,2-trimethylpropyl)-3,6-dimethoxy-6,14-ethenomorphinan-17-carbonitrile
17-Cyano-17-demethyl-7α-(1-hydroxy-1,2,2-trimethylpropyl)-6,14-endo-ethanotetrahydrothebaine
N-Cyano-3-O-methyl Norbuprenorphine
CAS Number
16614-60-1
PubChem SID
162259253
PubChem CID
23242430

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C982090 external link Add to cart
PubChem 23242430 external link
Data Source Data ID Price
TRC
C982090 external link Add to cart Please log in.
Data Source Data ID
PubChem 23242430 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.297967  H Acceptors
H Donor LogD (pH = 5.5) 3.3779125 
LogD (pH = 7.4) 3.3779125  Log P 3.3779125 
Molar Refractivity 125.2615 cm3 Polarizability 48.852673 Å3
Polar Surface Area 74.95 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 - C982090 external link
Intermediate in the preparation of Buprenorphine derivatives.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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