4-[(4aS,4bR,6aR,7S,8S,9R,10aR,10bR)-1-acetyl-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-3,4,5,6,6a,8,9,10,10b,11-decahydrochrysen-2-yl]butan-2-one
PubChem CID: 145977374
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| Compound Synonyms | CHEMBL4205732 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 948.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 4-[(4aS,4bR,6aR,7S,8S,9R,10aR,10bR)-1-acetyl-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-3,4,5,6,6a,8,9,10,10b,11-decahydrochrysen-2-yl]butan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C29H44O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PVJOIUSRSBITFC-FFYXOJSNSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -3.966 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.767 |
| Compound Name | 4-[(4aS,4bR,6aR,7S,8S,9R,10aR,10bR)-1-acetyl-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-3,4,5,6,6a,8,9,10,10b,11-decahydrochrysen-2-yl]butan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.702229200000001 |
| Inchi | InChI=1S/C29H44O5/c1-17(31)7-8-19-11-13-28(5)20(24(19)18(2)32)9-10-23-26(3)15-21(33)25(34)27(4,16-30)22(26)12-14-29(23,28)6/h9,21-23,25,30,33-34H,7-8,10-16H2,1-6H3/t21-,22-,23-,25-,26+,27-,28-,29-/m1/s1 |
| Smiles | CC(=O)CCC1=C(C2=CC[C@H]3[C@]([C@@]2(CC1)C)(CC[C@@H]4[C@@]3(C[C@H]([C@H]([C@]4(C)CO)O)O)C)C)C(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Latoucheae (Plant) Rel Props:Source_db:cmaup_ingredients