Cas no 114244-02-9 (Aconitane-4,8-diol,20-ethyl-1,14,16-trimethoxy-, 4-(2-aminobenzoate), (1a,14a,16b)- (9CI))
114244-02-9 structure
Product Name:Aconitane-4,8-diol,20-ethyl-1,14,16-trimethoxy-, 4-(2-aminobenzoate), (1a,14a,16b)- (9CI)
CAS No:114244-02-9
MF:C30H42N2O6
MW:526.66428899765
CID:197988
Update Time:2024-03-01
Aconitane-4,8-diol,20-ethyl-1,14,16-trimethoxy-, 4-(2-aminobenzoate), (1a,14a,16b)- (9CI) Chemical and Physical Properties
Names and Identifiers
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- Aconitane-4,8-diol,20-ethyl-1,14,16-trimethoxy-, 4-(2-aminobenzoate), (1a,14a,16b)- (9CI)
- 11aH-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine,aconitane-4,8-diol deriv.
- Delphicrispuline
- N-Deacetyl-7,9,10-trideoxyfinaconitine
- Neofinaconitine
- Aconitane-4,8-diol, 20-ethyl-1,14,16-trimethoxy-, 4-(2-aminobenzoate), (1α,14α,16β)-
-
- Inchi： 1S/C30H42N2O6/c1-5-32-15-28(38-27(33)16-8-6-7-9-20(16)31)11-10-23(36-3)30-18-12-17-21(35-2)14-29(34,24(18)25(17)37-4)19(26(30)32)13-22(28)30/h6-9,17-19,21-26,34H,5,10-15,31H2,1-4H3/t17-,18-,19-,21+,22-,23+,24-,25+,26+,28-,29+,30+/m1/s1
- InChI Key： VNBIFAPROMMMBX-PUJRPHAGSA-N
- SMILES： [C@H]12[C@]3(O)[C@@H]4[C@@H](C[C@@H]([C@@H]4OC)[C@@H](OC)C3)[C@@]34[C@H]1N(CC)C[C@@](CC[C@@H]3OC)(OC(C1C=CC=CC=1N)=O)[C@H]4C2
Computed Properties
- Exact Mass: 272.08309
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 38
- XLogP3: 1.919
Experimental Properties
- Density: 1.30±0.1 g/cm3(Predicted)
- Boiling Point: 639.2±55.0 °C(Predicted)
- PSA: 52.54
- pka: 13.22±0.70(Predicted)
Aconitane-4,8-diol,20-ethyl-1,14,16-trimethoxy-, 4-(2-aminobenzoate), (1a,14a,16b)- (9CI) Related Literature
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Bin Han,Yasuo Shimizu,Gabriele Seguini,Celia Castro,Gérard Ben Assayag,Koji Inoue,Yasuyoshi Nagai,Sylvie Schamm-Chardon,Michele Perego RSC Adv., 2016,6, 3617-3622
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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