[(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylpropanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (2Z)-3,7-dimethylocta-2,6-dienoate
PubChem CID: 16099384
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| Compound Synonyms | CHEMBL446535 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylpropanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (2Z)-3,7-dimethylocta-2,6-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 9.2 |
| Molecular Formula | C44H70O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ROGMOVZUSCCKTE-AHSRYKPQSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -5.04 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.143 |
| Compound Name | [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylpropanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (2Z)-3,7-dimethylocta-2,6-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 726.507 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 726.507 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 727.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.452123199999999 |
| Inchi | InChI=1S/C44H70O8/c1-25(2)14-13-15-27(5)22-33(47)51-36-37(52-38(50)26(3)4)44(24-45)29(23-39(36,6)7)28-16-17-31-41(10)20-19-32(46)40(8,9)30(41)18-21-42(31,11)43(28,12)34(48)35(44)49/h14,16,22,26,29-32,34-37,45-46,48-49H,13,15,17-21,23-24H2,1-12H3/b27-22-/t29-,30-,31+,32-,34-,35+,36-,37-,41-,42+,43-,44-/m0/s1 |
| Smiles | CC(C)C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)O)O)CO)(C)C)OC(=O)/C=C(/C)\CCC=C(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Symplocos Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all