[(2S,3R,4R,5S,6S,7S,8R,13S,17R,18R)-5,7,8-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID: 24883813
Connections displayed (default: 10).
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| Compound Synonyms | 63238-66-4, DTXSID50979272, 8,13,15-Trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3R,4R,5S,6S,7S,8R,13S,17R,18R)-5,7,8-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C31H43NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MDFCJNFOINXVSU-DKWGSKJJSA-N |
| Fcsp3 | 0.7741935483870968 |
| Logs | -4.136 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.779 |
| Compound Name | [(2S,3R,4R,5S,6S,7S,8R,13S,17R,18R)-5,7,8-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 573.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 573.294 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 573.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.17242728292683 |
| Inchi | InChI=1S/C31H43NO9/c1-32-14-28(15-37-2)12-11-18(38-3)30-17-13-29(35)25(41-27(34)16-9-7-6-8-10-16)19(17)31(36,24(33)26(29)40-5)20(23(30)32)21(39-4)22(28)30/h6-10,17-26,33,35-36H,11-15H2,1-5H3/t17-,18?,19+,20?,21-,22+,23?,24-,25+,26-,28-,29-,30?,31+/m0/s1 |
| Smiles | CN1C[C@@]2(CCC(C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@@H]4C[C@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients