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14297-87-1 molecular structure
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(1S,5R,13R,14S,17R)-10-(benzyloxy)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18),15-tetraen-14-ol

ChemBase ID: 1356
Molecular Formular: C24H25NO3
Molecular Mass: 375.4602
Monoisotopic Mass: 375.18344367
SMILES and InChIs

SMILES:
O1[C@@H]2[C@]34[C@H]([C@H](N(CC3)C)Cc3c4c1c(OCc1ccccc1)cc3)C=C[C@@H]2O
Canonical SMILES:
CN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)c(cc1)OCc1ccccc1
InChI:
InChI=1S/C24H25NO3/c1-25-12-11-24-17-8-9-19(26)23(24)28-22-20(27-14-15-5-3-2-4-6-15)10-7-16(21(22)24)13-18(17)25/h2-10,17-19,23,26H,11-14H2,1H3/t17-,18+,19-,23-,24-/m0/s1
InChIKey:
RDJGWRFTDZZXSM-RNWLQCGYSA-N

Cite this record

CBID:1356 http://www.chembase.cn/molecule-1356.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R,13R,14S,17R)-10-(benzyloxy)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18),15-tetraen-14-ol
(1S,5R,13R,14S,17R)-10-(benzyloxy)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-ol
IUPAC Traditional name
benzylmorphine
Synonyms
Benzylmorphine
Peronine
3-Benzyloxy- 4,5α-epoxy- 17-methyl- 7-morphinen-6α-ol
Benzylmorphine
CAS Number
14297-87-1
PubChem SID
46504682
160964816
PubChem CID
5362507
Chemspider ID
4515062
DrugBank ID
DB01573
Wikipedia Title
Benzylmorphine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 13.78274  H Acceptors
H Donor LogD (pH = 5.5) -0.21655373 
LogD (pH = 7.4) 1.2803137  Log P 3.0674243 
Molar Refractivity 109.2173 cm3 Polarizability 42.203365 Å3
Polar Surface Area 41.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 2.71  LOG S -3.92 
Solubility (Water) 4.56e-02 g/l 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Legal Status
Schedule I (US) expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Wikipedia Wikipedia
DrugBank - DB01573 external link
Item Information
Drug Groups illicit; experimental
External Links
Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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