[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-4-acetyloxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] benzoate
PubChem CID: 101939154
Connections displayed (default: 10).
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| Topological Polar Surface Area | 83.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-4-acetyloxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C33H45NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GCTHZQFWZJMCPY-HFOSXEHBSA-N |
| Fcsp3 | 0.7575757575757576 |
| Logs | -4.449 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.543 |
| Compound Name | [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-4-acetyloxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 567.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 567.32 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 567.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.15177528292683 |
| Inchi | InChI=1S/C33H45NO7/c1-6-34-17-31(18-37-3)13-12-26(39-5)33-22-14-21-24(38-4)16-32(23(29(33)34)15-25(31)33,27(22)28(21)40-19(2)35)41-30(36)20-10-8-7-9-11-20/h7-11,21-29H,6,12-18H2,1-5H3/t21-,22-,23+,24+,25-,26+,27-,28+,29-,31+,32+,33-/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)OC(=O)C7=CC=CC=C7)OC)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elsholtzia Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lycoris Sanguinea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all