[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aR,6aR,6aS,6bR,8aR,9S,10R,11R,12aS,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylate
PubChem CID: 102263563
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| Compound Synonyms | CHEMBL4876283 |
|---|---|
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| 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] (1R,4aR,6aR,6aS,6bR,8aR,9S,10R,11R,12aS,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C36H56O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCYIGVMWOPETLA-WQASEVJDSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.437 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.684 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aR,6aR,6aS,6bR,8aR,9S,10R,11R,12aS,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 680.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 680.377 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 680.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.758058400000004 |
| Inchi | InChI=1S/C36H56O12/c1-31(2)9-11-36(30(46)48-29-25(43)24(42)23(41)20(15-37)47-29)12-10-34(5)17(22(36)28(31)45)13-18(39)26-32(3)14-19(40)27(44)33(4,16-38)21(32)7-8-35(26,34)6/h13,19-29,37-38,40-45H,7-12,14-16H2,1-6H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,32+,33-,34-,35-,36+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1C(=O)C=C4[C@]2(CC[C@@]5([C@H]4[C@H](C(CC5)(C)C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@]3(C)CO)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callitropsis Funebris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vinca Herbacea (Plant) Rel Props:Source_db:cmaup_ingredients