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(1S,2S,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7,9,11-triene-11,20-diol
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ChemBase ID:
170152
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Molecular Formular:
C29H41NO5
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Molecular Mass:
483.63954
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Monoisotopic Mass:
483.29847342
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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(O)(C(C)(C)C)C)(CC5)OC)O2)CCN1CC1CC1)O)O
Canonical SMILES:
CO[C@]12CC[C@]3(C[C@@H]1C(C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C([C@H]3N(CC1)CC1CC1)O)ccc2O
InChI:
InChI=1S/C29H41NO5/c1-25(2,3)26(4,33)19-14-27-10-11-29(19,34-5)24-28(27)12-13-30(15-16-6-7-16)23(27)21(32)17-8-9-18(31)22(35-24)20(17)28/h8-9,16,19,21,23-24,31-33H,6-7,10-15H2,1-5H3/t19-,21?,23-,24-,26?,27-,28+,29-/m1/s1
InChIKey:
PORXCRSLPBANJT-CZDOEYRCSA-N
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Cite this record
CBID:170152 http://www.chembase.cn/molecule-170152.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2S,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7,9,11-triene-11,20-diol
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IUPAC Traditional name
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(1S,2S,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7,9,11-triene-11,20-diol
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Synonyms
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[5α,7α(S)]-17-(Cyclopropylmethyl)-α-(1,1-dimethylethyl)-4,5-epoxy-10,18,19-trihydro-3-hydroxy-6-methoxy-α-methyl-6,14-ethenomorphinan-7-methanol
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10-Hydroxy Buprenorphine
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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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10.003815
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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-0.2428136
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LogD (pH = 7.4)
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1.119521
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Log P
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2.6500225
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Molar Refractivity
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132.9698 cm3
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Polarizability
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52.97026 Å3
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Polar Surface Area
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82.39 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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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent