Cas no 131653-96-8 (Aconitane-8,13,14-triol,20-ethyl-1,16-dimethoxy-, 14-(4-methoxybenzoate), (1a,14a,16b)- (9CI))
131653-96-8 structure
Product Name:Aconitane-8,13,14-triol,20-ethyl-1,16-dimethoxy-, 14-(4-methoxybenzoate), (1a,14a,16b)- (9CI)
CAS No:131653-96-8
MF:C30H41NO6
MW:511.649649381638
CID:164576
PubChem ID:3081781
Update Time:2025-04-19
Aconitane-8,13,14-triol,20-ethyl-1,16-dimethoxy-, 14-(4-methoxybenzoate), (1a,14a,16b)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Aconitane-8,13,14-triol,20-ethyl-1,16-dimethoxy-, 14-(4-methoxybenzoate), (1a,14a,16b)- (9CI)
- TJN 505
- (1alpha,14alpha,16beta)-20-Ethyl-1,16-dimethoxyaconitane-8,13,14-triol 14-(4-methoxybenzoate)
- 1,16-Dimethoxy-20-ethyl-14-(4-methoxybenzoyloxy)aconitan-8,13-diol hydrochloride
- 20-Ethyl-1,16-dimethoxyaconitane-8,13,14-triol 14-(4-methoxybenzoate), (1alpha,14alpha,16beta)-
- AC1MIXJU
- Aconitane-8,13,14-triol, 20-ethyl-1,16-dimethoxy-, 14-(4-methoxybenzoate), (1alpha,14alpha,16bet)-
- contortumine
- Tjn-505
- (11-ethyl-8-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) 4-methoxybenzoate
- Aconitane-8,13,14-triol, 20-ethyl-1,16-dimethoxy-, 14-(4-methoxybenzoate), (1alpha,14alpha,16beta)-
- 20-Ethyl-8-hydroxy-1,16-dimethoxyaconitan-14-yl 4-methoxybenzoate
- 131653-96-8
- DTXSID30927312
-
- Inchi： 1S/C30H41NO6/c1-5-31-15-17-8-11-24(36-4)30-20(17)13-22(27(30)31)29(33)14-23(35-3)19-12-21(30)25(29)26(19)37-28(32)16-6-9-18(34-2)10-7-16/h6-7,9-10,17,19-27,33H,5,8,11-15H2,1-4H3
- InChI Key： AVBUZBLOHGCPMP-UHFFFAOYSA-N
- SMILES： OC12CC(C3C(C1C(C3)C13C(CCC4CN(CC)C1C2CC34)OC)OC(C1C=CC(=CC=1)OC)=O)OC
Computed Properties
- Exact Mass: 511.29353
- Monoisotopic Mass: 511.29338803g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 37
- Rotatable Bond Count: 7
- Complexity: 907
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 12
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.4
- Topological Polar Surface Area: 77.5?2
Experimental Properties
- PSA: 77.46
Aconitane-8,13,14-triol,20-ethyl-1,16-dimethoxy-, 14-(4-methoxybenzoate), (1a,14a,16b)- (9CI) Related Literature
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Albertus D. Handoko,Khoong Hong Khoo,Teck Leong Tan,Hongmei Jin,Zhi Wei Seh J. Mater. Chem. A, 2018,6, 21885-21890
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
-
Jing Yu,Yu-Qi Lyu,Jiapeng Liu,Mohammed B. Effat,Junxiong Wu J. Mater. Chem. A, 2019,7, 17995-18002
-
Fereshteh Bayat Environ. Sci.: Nano, 2021,8, 367-389
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