[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (Z)-3-phenylprop-2-enoate
PubChem CID: 101713174
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 | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (Z)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C33H45NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJZWBVMZCIGKBJ-PNVGCUJTSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.349 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.377 |
| Compound Name | [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (Z)-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 | -4.678975282926831 |
| Inchi | InChI=1S/C33H45NO7/c1-6-34-18-30(2)15-14-23(39-4)32-21-16-20-22(38-3)17-31(36,33(37,29(32)34)28(40-5)27(30)32)25(21)26(20)41-24(35)13-12-19-10-8-7-9-11-19/h7-13,20-23,25-29,36-37H,6,14-18H2,1-5H3/b13-12-/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@@]([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)OC)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Gossypiifolia (Plant) Rel Props:Source_db:cmaup_ingredients