(1S,2S,3R,4R,7S,8S,10S,12R,14S,15S,17R,19S,20R)-15-(furan-3-yl)-3,4,8,20-tetrahydroxy-2,7,14,20-tetramethyl-6,11,18-trioxahexacyclo[10.8.0.02,10.03,7.014,19.017,19]icosan-5-one
PubChem CID: 155526580
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| Compound Synonyms | CHEMBL4459096 |
|---|---|
| Topological Polar Surface Area | 142.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 974.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2S,3R,4R,7S,8S,10S,12R,14S,15S,17R,19S,20R)-15-(furan-3-yl)-3,4,8,20-tetrahydroxy-2,7,14,20-tetramethyl-6,11,18-trioxahexacyclo[10.8.0.02,10.03,7.014,19.017,19]icosan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C25H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LJYUJPUTKALHOJ-YRXMQKRESA-N |
| Fcsp3 | 0.8 |
| Logs | -3.814 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.94 |
| Compound Name | (1S,2S,3R,4R,7S,8S,10S,12R,14S,15S,17R,19S,20R)-15-(furan-3-yl)-3,4,8,20-tetrahydroxy-2,7,14,20-tetramethyl-6,11,18-trioxahexacyclo[10.8.0.02,10.03,7.014,19.017,19]icosan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 476.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6986599294117664 |
| Inchi | InChI=1S/C25H32O9/c1-20-9-13-17(22(3,29)25(20)16(33-25)7-12(20)11-5-6-31-10-11)21(2)15(32-13)8-14(26)23(4)24(21,30)18(27)19(28)34-23/h5-6,10,12-18,26-27,29-30H,7-9H2,1-4H3/t12-,13+,14-,15-,16+,17+,18-,20-,21+,22+,23-,24-,25+/m0/s1 |
| Smiles | C[C@@]12C[C@@H]3[C@H]([C@]4([C@@H](O3)C[C@@H]([C@]5([C@@]4([C@H](C(=O)O5)O)O)C)O)C)[C@@]([C@@]16[C@H](O6)C[C@H]2C7=COC=C7)(C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Toona Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients