(4R,6S,8R,9S,13S,18R)-11-ethyl-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-ol
PubChem CID: 5316859
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 782.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4R,6S,8R,9S,13S,18R)-11-ethyl-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C26H43NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VWYQWWYODNKZAS-ZAUDRUAFSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.665 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.993 |
| Compound Name | (4R,6S,8R,9S,13S,18R)-11-ethyl-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 465.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 465.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 465.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.901212200000001 |
| Inchi | InChI=1S/C26H43NO6/c1-7-27-12-24(13-29-2)9-8-17(31-4)26-15-10-14-16(30-3)11-25(28,18(15)20(14)32-5)19(23(26)27)21(33-6)22(24)26/h14-23,28H,7-13H2,1-6H3/t14?,15?,16-,17?,18?,19+,20+,21-,22?,23?,24-,25+,26?/m0/s1 |
| Smiles | CCN1C[C@@]2(CCC(C34C1[C@@H]([C@@H](C23)OC)[C@]5(C[C@@H](C6CC4C5[C@@H]6OC)OC)O)OC)COC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Leucostomum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Triadica Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients