Cas no 114622-05-8 (Aconitane-4,8,9,10-tetrol, 20-ethyl-1,14,16-trimethoxy-, 4-(2-aminobenzoate), (1α,14α,16β)-)
114622-05-8 structure
Product Name:Aconitane-4,8,9,10-tetrol, 20-ethyl-1,14,16-trimethoxy-, 4-(2-aminobenzoate), (1α,14α,16β)-
CAS No:114622-05-8
MF:C30H42N2O8
MW:558.66308927536
CID:227255
Update Time:2024-03-01
Aconitane-4,8,9,10-tetrol, 20-ethyl-1,14,16-trimethoxy-, 4-(2-aminobenzoate), (1α,14α,16β)- Chemical and Physical Properties
Names and Identifiers
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- Aconitane-4,8,9,10-tetrol,20-ethyl-1,14,16-trimethoxy-, 4-(2-aminobenzoate), (1a,14a,16b)-
- Sepaconitine
- Aconitane-4,8,9,10-tetrol, 20-ethyl-1,14,16-trimethoxy-, 4-(2-aminobenzoate), (1α,14α,16β)-
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- Inchi： 1S/C30H42N2O8/c1-5-32-15-26(40-25(33)16-8-6-7-9-19(16)31)11-10-22(38-3)29-21(26)12-18(23(29)32)27(34)14-20(37-2)17-13-28(29,35)30(27,36)24(17)39-4/h6-9,17-18,20-24,34-36H,5,10-15,31H2,1-4H3/t17-,18+,20+,21-,22+,23-,24+,26-,27+,28-,29+,30+/m1/s1
- InChI Key： PNLAQTMECJMZSF-JIYNQQBUSA-N
- SMILES： [C@H]12[C@@]34[C@@H](OC)CC[C@@]([C@H]3C[C@@H]1[C@]1(O)[C@@]3([C@@]4(O)C[C@@H]([C@@H]3OC)[C@@H](OC)C1)O)(OC(C1C(N)=CC=CC=1)=O)CN2CC
Computed Properties
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 10
- Heavy Atom Count: 40
- XLogP3: 0.957
Aconitane-4,8,9,10-tetrol, 20-ethyl-1,14,16-trimethoxy-, 4-(2-aminobenzoate), (1α,14α,16β)- Related Literature
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Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
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Xiaotong Feng,Lei Bian,Jie Ma,Lei Zhou,Xiayan Wang,Guangsheng Guo,Qiaosheng Pu Chem. Commun., 2019,55, 3963-3966
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Peiyuan Zeng,Xiaoxiao Wang,Ming Ye,Qiuyang Ma,Jianwen Li,Wanwan Wang,Baoyou Geng,Zhen Fang RSC Adv., 2016,6, 23074-23084
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4. Excimer emission and magnetoluminescence of radical-based zinc(ii) complexes doped in host crystals?Shojiro Kimura,Tetsuro Kusamoto Chem. Commun., 2020,56, 11195-11198
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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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