[(1S,2R,3R,4S,5R,8R,9R,10R,13R,14R,16S,17S,18R)-4-(2,3-dimethoxyphenyl)-11-ethyl-5,14-dihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate
PubChem CID: 162922629
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,8R,9R,10R,13R,14R,16S,17S,18R)-4-(2,3-dimethoxyphenyl)-11-ethyl-5,14-dihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C34H49NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZOJXOLADFJIRJF-OLWFFFQLSA-N |
| Fcsp3 | 0.7941176470588235 |
| Logs | -3.912 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.944 |
| Compound Name | [(1S,2R,3R,4S,5R,8R,9R,10R,13R,14R,16S,17S,18R)-4-(2,3-dimethoxyphenyl)-11-ethyl-5,14-dihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 615.341 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 615.341 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 615.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.213745890909093 |
| Inchi | InChI=1S/C34H49NO9/c1-8-35-16-31(17-39-3)22(37)14-23(41-5)34-20-15-32(38)12-13-33(44-18(2)36,26(30(34)35)28(43-7)29(31)34)25(20)24(32)19-10-9-11-21(40-4)27(19)42-6/h9-11,20,22-26,28-30,37-38H,8,12-17H2,1-7H3/t20-,22-,23+,24-,25-,26+,28+,29-,30-,31+,32-,33-,34+/m1/s1 |
| Smiles | CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(CC[C@]6(C[C@@H]4[C@@H]5[C@H]6C7=C(C(=CC=C7)OC)OC)O)OC(=O)C)OC)OC)O)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients