[(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-4-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 101235457
Connections displayed (default: 10).
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| Topological Polar Surface Area | 92.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-4-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C36H49NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PTWXOFVEMDDRDD-IYDSPXDRSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -4.533 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.254 |
| Compound Name | [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-4-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 623.346 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 623.346 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 623.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.351446066666667 |
| Inchi | InChI=1S/C36H49NO8/c1-7-37-19-34(20-40-3)16-15-26(42-5)36-24-17-23-25(41-4)18-35(28(24)30(23)44-21(2)38,29(33(36)37)31(43-6)32(34)36)45-27(39)14-13-22-11-9-8-10-12-22/h8-14,23-26,28-33H,7,15-20H2,1-6H3/b14-13+/t23-,24-,25+,26+,28-,29+,30+,31+,32-,33-,34+,35-,36+/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([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)/C=C/C7=CC=CC=C7)OC)OC)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Hemsleyanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Duranta Erecta (Plant) Rel Props:Source_db:cmaup_ingredients