[(1S,3S,4S,4aR,8S)-8a-(acetyloxymethyl)-4-[(2S,5R)-5-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-3-hydroxy-3,4-dimethylspiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] pyridine-3-carboxylate
PubChem CID: 102322790
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 994.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,3S,4S,4aR,8S)-8a-(acetyloxymethyl)-4-[(2S,5R)-5-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-3-hydroxy-3,4-dimethylspiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C30H41NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JUNGKWZIXVUJQM-IMGNHUDISA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -3.213 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.417 |
| Compound Name | [(1S,3S,4S,4aR,8S)-8a-(acetyloxymethyl)-4-[(2S,5R)-5-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-3-hydroxy-3,4-dimethylspiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 559.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 559.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 559.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.382967200000001 |
| Inchi | InChI=1S/C30H41NO9/c1-5-35-25-13-21-20(39-25)12-23(38-21)28(4)22-9-6-10-29(16-37-29)30(22,17-36-18(2)32)24(14-27(28,3)34)40-26(33)19-8-7-11-31-15-19/h7-8,11,15,20-25,34H,5-6,9-10,12-14,16-17H2,1-4H3/t20?,21?,22-,23+,24+,25-,27+,28+,29-,30?/m1/s1 |
| Smiles | CCO[C@H]1CC2C(O1)C[C@H](O2)[C@@]3([C@H]4CCC[C@]5(C4([C@H](C[C@]3(C)O)OC(=O)C6=CN=CC=C6)COC(=O)C)CO5)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients