[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-4-acetyloxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-8-yl] hexadecanoate
PubChem CID: 101939156
Connections displayed (default: 10).
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| Topological Polar Surface Area | 92.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-4-acetyloxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-8-yl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 8.0 |
| Molecular Formula | C40H65NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WHWURDKMQDQFAX-QORIEWQYSA-N |
| Fcsp3 | 0.925 |
| Logs | -5.171 |
| Rotatable Bond Count | 22.0 |
| Logd | 5.081 |
| Compound Name | [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-4-acetyloxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-8-yl] hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 671.476 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 671.476 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 671.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.619352000000001 |
| Inchi | InChI=1S/C40H65NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(43)48-39-24-31(45-4)28-22-29(35(39)36(28)47-27(2)42)40-32-23-30(39)37(40)41-25-38(32,26-44-3)21-20-33(40)46-5/h25,28-33,35-37H,6-24,26H2,1-5H3/t28-,29-,30+,31+,32-,33+,35-,36+,37-,38+,39+,40-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@]12C[C@@H]([C@H]3C[C@H]([C@@H]1[C@H]3OC(=O)C)[C@]45[C@H](CC[C@@]6([C@H]4C[C@H]2[C@H]5N=C6)COC)OC)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elsholtzia Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lycoris Sanguinea (Plant) Rel Props:Source_db:cmaup_ingredients