(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-(acetyloxy)-10-hydroxy-2-(hydroxymethyl)-9,13,17-trimethyl-7-(4-methyl-2-oxopent-3-en-1-yl)-6-oxo-5-oxapentacyclo(10.8.0.0^(2,9).0^(4,8).0^(13,18))icos-1(20)-ene-17-carboxylate
PubChem CID: 10818749
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| Compound Synonyms | CHEMBL506715, (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-(acetyloxy)-10-hydroxy-2-(hydroxymethyl)-9,13,17-trimethyl-7-(4-methyl-2-oxopent-3-en-1-yl)-6-oxo-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-1(20)-ene-17-carboxylate, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (2S,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-10-hydroxy-2-(hydroxymethyl)-9,13,17-trimethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-1(20)-ene-17-carboxylate, (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-(acetyloxy)-10-hydroxy-2-(hydroxymethyl)-9,13,17-trimethyl-7-(4-methyl-2-oxopent-3-en-1-yl)-6-oxo-5-oxapentacyclo(10.8.0.0^(2,9).0^(4,8).0^(13,18))icos-1(20)-ene-17-carboxylate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-10-hydroxy-2-(hydroxymethyl)-9,13,17-trimethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylate, BDBM50269528 |
|---|---|
| Topological Polar Surface Area | 227.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-10-hydroxy-2-(hydroxymethyl)-9,13,17-trimethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylate |
| Prediction Hob | 0.0 |
| Target Id | NPT670 |
| Xlogp | 0.9 |
| Molecular Formula | C38H54O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IEDTUGIKHMRUCE-LEUIUVPSSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -3.45 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.009 |
| Compound Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-(acetyloxy)-10-hydroxy-2-(hydroxymethyl)-9,13,17-trimethyl-7-(4-methyl-2-oxopent-3-en-1-yl)-6-oxo-5-oxapentacyclo(10.8.0.0^(2,9).0^(4,8).0^(13,18))icos-1(20)-ene-17-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 734.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 734.351 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 734.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2966832 |
| Inchi | InChI=1S/C38H54O14/c1-17(2)11-19(42)12-20-28-23(50-32(20)47)14-38(16-40)21-7-8-25-35(4,22(21)13-26(43)37(28,38)6)10-9-27(49-18(3)41)36(25,5)34(48)52-33-31(46)30(45)29(44)24(15-39)51-33/h7,11,20,22-31,33,39-40,43-46H,8-10,12-16H2,1-6H3/t20-,22+,23+,24-,25-,26+,27-,28-,29-,30+,31-,33+,35-,36+,37+,38+/m1/s1 |
| Smiles | CC(=CC(=O)C[C@@H]1[C@@H]2[C@H](C[C@]3([C@]2([C@H](C[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@H]([C@@]5(C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC(=O)C)C)O)C)CO)OC1=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients