[(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-8,18-dihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 101235459
Connections displayed (default: 10).
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| Topological Polar Surface Area | 97.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| 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)-11-ethyl-8,18-dihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C33H45NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGCMWLBLWOQEPL-ALVJYROXSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.479 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.974 |
| Compound Name | [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-8,18-dihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate |
| 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 | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.51217528292683 |
| Inchi | InChI=1S/C33H45NO7/c1-5-34-17-31(18-38-2)14-13-23(40-4)33-21-15-20-22(39-3)16-32(37,26(30(33)34)27(36)29(31)33)25(21)28(20)41-24(35)12-11-19-9-7-6-8-10-19/h6-12,20-23,25-30,36-37H,5,13-18H2,1-4H3/b12-11+/t20-,21-,22+,23+,25-,26+,27+,28+,29-,30-,31+,32-,33+/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=C/C7=CC=CC=C7)OC)O)O)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