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97203-04-8 molecular structure
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(1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-(3,3-dimethylbut-1-en-2-yl)-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7,9,11-trien-11-ol

ChemBase ID: 165721
Molecular Formular: C29H39NO3
Molecular Mass: 449.62486
Monoisotopic Mass: 449.29299411
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)(CC5)OC)O2)CCN1CC1CC1)O
Canonical SMILES:
CO[C@]12CC[C@]3(C[C@@H]1C(=C)C(C)(C)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3N(CC1)CC1CC1)ccc2O
InChI:
InChI=1S/C29H39NO3/c1-17(26(2,3)4)20-15-27-10-11-29(20,32-5)25-28(27)12-13-30(16-18-6-7-18)22(27)14-19-8-9-21(31)24(33-25)23(19)28/h8-9,18,20,22,25,31H,1,6-7,10-16H2,2-5H3/t20-,22-,25-,27-,28+,29-/m1/s1
InChIKey:
LONIMXCUBDTSNU-MHZLKSCOSA-N

Cite this record

CBID:165721 http://www.chembase.cn/molecule-165721.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-(3,3-dimethylbut-1-en-2-yl)-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7,9,11-trien-11-ol
IUPAC Traditional name
(1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-(3,3-dimethylbut-1-en-2-yl)-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7,9,11-trien-11-ol
Synonyms
(5α,7α)-17-(Cyclopropylmethyl)-7-(2,2-dimethyl-1-methylenepropyl)-4,5-epoxy-18,19-dihydro-6-methoxy-6,14-ethenomorphinan-3-ol
Buprenorphine Impurity F
7-Dehydroxy Buprenorphine(Buprenorphine Impurity F)
CAS Number
97203-04-8
PubChem SID
162259854
PubChem CID
71315359

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D230635 external link Add to cart
PubChem 71315359 external link
Data Source Data ID Price
TRC
D230635 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315359 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.73147  H Acceptors
H Donor LogD (pH = 5.5) 1.4165331 
LogD (pH = 7.4) 2.2920032  Log P 4.3039484 
Molar Refractivity 130.0335 cm3 Polarizability 51.415314 Å3
Polar Surface Area 41.93 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 - D230635 external link
An impurity of Buprenorphine (B689570).

REFERENCES

REFERENCES

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  • • Garrett, E. et al.: J. Pharmac. Sci., 74, 515 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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