Cas no 111509-16-1 (Hasubanan-6-one,7,8-didehydro-2,3,7,8-tetramethoxy- (9CI))
111509-16-1 structure
Product Name:Hasubanan-6-one,7,8-didehydro-2,3,7,8-tetramethoxy- (9CI)
CAS No:111509-16-1
MF:C20H25NO5
MW:359.416206121445
CID:205400
Update Time:2024-03-01
Hasubanan-6-one,7,8-didehydro-2,3,7,8-tetramethoxy- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Hasubanan-6-one,7,8-didehydro-2,3,7,8-tetramethoxy- (9CI)
- 3a,9b-[1]Buteno-1H-benz[e]indole,hasubanan-6-one deriv.
- Stephanubine
-
- Inchi： 1S/C20H25NO5/c1-23-15-9-12-5-6-20-18(26-4)17(25-3)14(22)11-19(20,7-8-21-20)13(12)10-16(15)24-2/h9-10,21H,5-8,11H2,1-4H3/t19-,20+/m0/s1
- InChI Key： KZQZFTIBTGHKGT-VQTJNVASSA-N
- SMILES： O(C1=C(C(=O)C[C@]23CCN[C@]12CCC1C=C(OC)C(OC)=CC3=1)OC)C
Computed Properties
- Exact Mass: 272.08309
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 26
- XLogP3: 0.414
Experimental Properties
- Density: 1.26±0.1 g/cm3(Predicted)
- Boiling Point: 569.4±50.0 °C(Predicted)
- PSA: 52.54
- pka: 6.81±0.60(Predicted)
Hasubanan-6-one,7,8-didehydro-2,3,7,8-tetramethoxy- (9CI) Related Literature
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Vitaly Gurylev,Chung-Yi Su,Tsong-Pyng Perng Phys. Chem. Chem. Phys., 2016,18, 16033-16038
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Xu Jie,Deng Xu,Weili Wei RSC Adv., 2019,9, 29149-29153
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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