Tatsiensine
PubChem CID: 163526
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| Compound Synonyms | Tatsiensine, 86695-18-3, (14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-17-en-21-yl) acetate, Aconitan-6-ol, 2,3-didehydro-20-ethyl-1,14,16-trimethoxy-4-methyl-7,8-(methylenebis(oxy))-, acetate (ester), (1alpha,6beta,14alpha,16beta)-, (14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo(10.7.2.12,5.01,13.03,8.08,12.016,20)docos-17-en-21-yl) acetate, (1S,2S,3S,4R,5S,6S,8S,12S,13S,16R,19R,20R,21R)-14-Ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo(10.7.2.1,.0,.0,.0,.0,)docos-17-en-21-yl acetic acid, (1S,2S,3S,4R,5S,6S,8S,12S,13S,16R,19R,20R,21R)-14-Ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.1,.0,.0,.0,.0,]docos-17-en-21-yl acetic acid, AKOS040734202 |
|---|---|
| Topological Polar Surface Area | 75.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 973.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-17-en-21-yl) acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C27H39NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AARMMVPNMUKXKI-UHFFFAOYSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.245 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.791 |
| Compound Name | Tatsiensine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 489.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 489.273 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 489.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4119758000000022 |
| Inchi | InChI=1S/C27H39NO7/c1-7-28-12-24(3)9-8-18(31-5)26-16-10-15-17(30-4)11-25(19(16)20(15)32-6)27(23(26)28,34-13-33-25)22(21(24)26)35-14(2)29/h8-9,15-23H,7,10-13H2,1-6H3 |
| Smiles | CCN1CC2(C=CC(C34C2C(C5(C31)C6(CC(C7CC4C6C7OC)OC)OCO5)OC(=O)C)OC)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Delphinium Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Delphinium Tatsienense (Plant) Rel Props:Source_db:cmaup_ingredients