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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
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ChemBase ID:
165721
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Molecular Formular:
C29H39NO3
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Molecular Mass:
449.62486
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Monoisotopic Mass:
449.29299411
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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
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Cite this record
CBID:165721 http://www.chembase.cn/molecule-165721.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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(5α,7α)-17-(Cyclopropylmethyl)-7-(2,2-dimethyl-1-methylenepropyl)-4,5-epoxy-18,19-dihydro-6-methoxy-6,14-ethenomorphinan-3-ol
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Buprenorphine Impurity F
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7-Dehydroxy Buprenorphine(Buprenorphine Impurity F)
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.73147
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.4165331
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LogD (pH = 7.4)
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2.2920032
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Log P
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4.3039484
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Molar Refractivity
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130.0335 cm3
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Polarizability
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51.415314 Å3
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Polar Surface Area
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41.93 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent