(1S,2S,3R,4R,7S,8S,10S,12S,13R,14R,15S,17R,19S,20R)-15-(furan-3-yl)-3,4,8,13,20-pentahydroxy-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: 155556118
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4555264 |
|---|---|
| Topological Polar Surface Area | 162.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,2S,3R,4R,7S,8S,10S,12S,13R,14R,15S,17R,19S,20R)-15-(furan-3-yl)-3,4,8,13,20-pentahydroxy-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 | -1.2 |
| Molecular Formula | C25H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HRTHMOOARAGYNK-ZQTPLFMHSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.626 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.236 |
| Compound Name | (1S,2S,3R,4R,7S,8S,10S,12S,13R,14R,15S,17R,19S,20R)-15-(furan-3-yl)-3,4,8,13,20-pentahydroxy-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 | 492.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 492.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1773444857142876 |
| Inchi | InChI=1S/C25H32O10/c1-20-11(10-5-6-32-9-10)7-14-25(20,34-14)22(3,30)16-15(17(20)27)33-13-8-12(26)23(4)24(31,21(13,16)2)18(28)19(29)35-23/h5-6,9,11-18,26-28,30-31H,7-8H2,1-4H3/t11-,12-,13-,14+,15-,16+,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 |
| Smiles | C[C@]12[C@@H](C[C@@H]3[C@]1(O3)[C@]([C@@H]4[C@@H]([C@@H]2O)O[C@@H]5[C@]4([C@]6([C@H](C(=O)O[C@]6([C@H](C5)O)C)O)O)C)(C)O)C7=COC=C7 |
| 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