Cas no 5008-52-6 (napelline)
napelline structure
Product Name:napelline
CAS No:5008-52-6
MF:C22H33NO3
MW:359.502326726913
CID:933236
PubChem ID:17749282
Update Time:2025-04-19
napelline Chemical and Physical Properties
Names and Identifiers
-
- napelline
- BPBio1_000901
- AB00513894
- Q27163562
- (1R,2R,4S,5S,7R,8R,9R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol
- C08700
- BRD-A54445976-001-02-5
- 5008-52-6
- E89030
- HMS2097I21
- CHEBI:91754
- LSM-1634
- BSPBio_000819
- NCGC00179415-01
- Prestwick3_000690
- CHEMBL1487558
- HMS2232L20
- CHEBI:7469
- Luciculine
- NAPELLINE [MI]
- BRN 0041883
- 7,20-Cycloveatchane-1,12,15-triol, 21-ethyl-4-methyl-16-methylene-, (1-alpha,12-alpha, 15-beta)-
- 6PPC7UD22E
- 4-21-00-02584 (Beilstein Handbook Reference)
- 7,20-CYCLOVEATCHANE-1,12,15-TRIOL, 21-ETHYL-4-METHYL-16-METHYLENE-, (1-.ALPHA.,12-.ALPHA., 15-.BETA.)-
- UNII-6PPC7UD22E
- (1R,2R,4S,5R,7R,8R,9R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol
- 12,3,6A-ETHANYLYLIDENE-9,11A-METHANOAZULENO(2,1-B)AZOCINE-6,8,11-TRIOL, 1-ETHYLTETRADECAHYDRO-3-METHYL-10-METHYLENE-,(3R,6S,6AR,6BR,8S,9R,11R,11AR,12R,12AR,14R)-
-
- Inchi： 1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13+,14+,15-,16-,17+,18-,19-,20+,21+,22+/m1/s1
- InChI Key： AZAZKLKDEOMJBJ-AFJRDBIPSA-N
- SMILES： O[C@H]1CC[C@@]2(C)CN(CC)[C@@H]3[C@@H]4C[C@H]2[C@@]31[C@@H]1C[C@@H]([C@H]2C(=C)[C@H]([C@@]41C2)O)O
Computed Properties
- Exact Mass: 359.24604391g/mol
- Monoisotopic Mass: 359.24604391g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 26
- Rotatable Bond Count: 1
- Complexity: 695
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 10
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 63.9?2
- XLogP3: 1.2
Experimental Properties
- Density: 1.0721 (rough estimate)
- Melting Point: 149°C
- Boiling Point: 493.32°C (rough estimate)
- Flash Point: 284.2°C
- Refractive Index: 1.5614 (estimate)
napelline Related Literature
-
Jing Yu,Yu-Qi Lyu,Jiapeng Liu,Mohammed B. Effat,Junxiong Wu J. Mater. Chem. A, 2019,7, 17995-18002
-
Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
-
Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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