[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,16S,17R,18S)-11-ethyl-6,8,9-trihydroxy-16,18-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID: 162874504
Connections displayed (default: 10).
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| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 988.0 |
| 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-6,8,9-trihydroxy-16,18-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C30H41NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CFQCSBMXAIKJLN-FUYFFLBFSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -3.797 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.045 |
| Compound Name | [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,16S,17R,18S)-11-ethyl-6,8,9-trihydroxy-16,18-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 527.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 527.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 527.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9663217052631583 |
| Inchi | InChI=1S/C30H41NO7/c1-5-31-15-27(2)12-11-20(36-3)29-18-13-17-19(32)14-28(34,30(35,26(29)31)24(37-4)23(27)29)21(18)22(17)38-25(33)16-9-7-6-8-10-16/h6-10,17-24,26,32,34-35H,5,11-15H2,1-4H3/t17-,18-,19+,20+,21-,22+,23-,24+,26+,27+,28-,29+,30-/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)C7=CC=CC=C7)O)O)O)OC)OC)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Gossypiifolia (Plant) Rel Props:Source_db:cmaup_ingredients