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79798-39-3 molecular structure
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(1S,13R,16S,17R)-4-(cyclopropylmethyl)-16-ethyl-10-methoxy-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18)-trien-14-one

ChemBase ID: 126685
Molecular Formular: C23H29NO3
Molecular Mass: 367.48126
Monoisotopic Mass: 367.21474379
SMILES and InChIs

SMILES:
O=C1[C@@H]2Oc3c4c(ccc3OC)CC3N(CC[C@@]24[C@H]3[C@@H](CC)C1)CC1CC1
Canonical SMILES:
CC[C@H]1CC(=O)[C@H]2[C@]34[C@@H]1C(Cc1c4c(O2)c(cc1)OC)N(CC3)CC1CC1
InChI:
InChI=1S/C23H29NO3/c1-3-14-11-17(25)22-23-8-9-24(12-13-4-5-13)16(19(14)23)10-15-6-7-18(26-2)21(27-22)20(15)23/h6-7,13-14,16,19,22H,3-5,8-12H2,1-2H3/t14-,16?,19-,22-,23-/m0/s1
InChIKey:
JMPUQJQXECRLKY-MNABOLNXSA-N

Cite this record

CBID:126685 http://www.chembase.cn/molecule-126685.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,13R,16S,17R)-4-(cyclopropylmethyl)-16-ethyl-10-methoxy-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18)-trien-14-one
IUPAC Traditional name
codorphone
Synonyms
Conorfone
Ketorfanol
CAS Number
79798-39-3
72060-05-0
PubChem SID
162221015
PubChem CID
5490677
172964
Chemspider ID
16736742
151049
Wikipedia Title
Conorfone
Ketorfanol

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.448914  H Acceptors
H Donor LogD (pH = 5.5) 0.07507404 
LogD (pH = 7.4) 1.3203384  Log P 3.472469 
Molar Refractivity 103.8363 cm3 Polarizability 40.860126 Å3
Polar Surface Area 38.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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