[(3R,4R,6S,7S,8R,13R,14R,16S,17S,18R)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
PubChem CID: 24832655
Connections displayed (default: 10).
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3R,4R,6S,7S,8R,13R,14R,16S,17S,18R)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C33H47NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKZRRYTYGSMPAD-BATLQEFTSA-N |
| Fcsp3 | 0.7878787878787878 |
| Logs | -4.084 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.299 |
| Compound Name | [(3R,4R,6S,7S,8R,13R,14R,16S,17S,18R)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 633.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 633.315 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 633.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9999236666666684 |
| Inchi | InChI=1S/C33H47NO11/c1-7-34-14-30(15-40-2)19(35)12-20(42-4)32-18-13-31(38)27(45-29(37)16-8-10-17(41-3)11-9-16)21(18)33(39,26(36)28(31)44-6)22(25(32)34)23(43-5)24(30)32/h8-11,18-28,35-36,38-39H,7,12-15H2,1-6H3/t18?,19-,20+,21-,22?,23+,24-,25?,26+,27-,28+,30+,31?,32?,33-/m1/s1 |
| Smiles | CCN1C[C@@]2([C@@H](C[C@@H](C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6C4CC([C@@H]6OC(=O)C7=CC=C(C=C7)OC)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)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 - 2. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients