Cas no 596-59-8 (Morphinan-6-one,7,8-didehydro-4-hydroxy-3-methoxy-17-methyl-, (14a)- (9CI))
596-59-8 structure
Product Name:Morphinan-6-one,7,8-didehydro-4-hydroxy-3-methoxy-17-methyl-, (14a)- (9CI)
CAS No:596-59-8
MF:C18H21NO3
MW:299.364245176315
CID:378912
PubChem ID:10979463
Update Time:2025-04-19
Morphinan-6-one,7,8-didehydro-4-hydroxy-3-methoxy-17-methyl-, (14a)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Morphinan-6-one,7,8-didehydro-4-hydroxy-3-methoxy-17-methyl-, (14a)- (9CI)
- (14alpha)-7,8-Didehydro-4-hydroxy-3-methoxy-17-methylmorphinan-6-one
- 4-hydroxy-3-methoxy-11-methyl-9,10-dihydro-5H-9,4b-(epiminoethano)phenanthren-6(8aH)-one
- beta-Thebainone A
- EINECS 209-888-6
- NS00043200
- 596-59-8
- DTXSID101158215
-
- Inchi： 1S/C18H21NO3/c1-19-8-7-18-10-12(20)4-5-13(18)14(19)9-11-3-6-15(22-2)17(21)16(11)18/h3-6,13-14,21H,7-10H2,1-2H3/t13-,14-,18+/m1/s1
- InChI Key： SLJDAVMWFVYEFI-LBTNJELSSA-N
- SMILES： OC1=C(C=CC2C[C@@H]3[C@H]4C=CC(C[C@@]4(C=21)CCN3C)=O)OC
Computed Properties
- Exact Mass: 117.078979
- Monoisotopic Mass: 117.078979
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 8
- Rotatable Bond Count: 1
- Complexity: 93.1
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 45.8
- XLogP3: 2
Morphinan-6-one,7,8-didehydro-4-hydroxy-3-methoxy-17-methyl-, (14a)- (9CI) Related Literature
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Yuan-Jun Tong,Lu-Dan Yu,Lu-Lu Wu,Shu-Ping Cao,Ru-Ping Liang,Li Zhang,Xing-Hua Xia,Jian-Ding Qiu Chem. Commun., 2018,54, 7487-7490
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Shivani Sharma,Chia-Ming Wu,Ranjit T. Koodali,N. Rajesh RSC Adv., 2016,6, 26668-26678
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
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Bidou Wang,Xifeng Chen Analyst, 2014,139, 5695-5699
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