(1R,5R,17S,18S)-9,13,17-trihydroxy-5-(2-hydroxypropan-2-yl)-15,19,19-trimethyl-6,20,22-trioxahexacyclo[10.8.1.11,18.02,10.03,7.016,21]docosa-2(10),3(7),8,12,14,16(21)-hexaen-11-one
PubChem CID: 127030481
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| Compound Synonyms | CHEMBL3780019 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 857.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,5R,17S,18S)-9,13,17-trihydroxy-5-(2-hydroxypropan-2-yl)-15,19,19-trimethyl-6,20,22-trioxahexacyclo[10.8.1.11,18.02,10.03,7.016,21]docosa-2(10),3(7),8,12,14,16(21)-hexaen-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C25H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CRQYMWCIQKVEKB-NJTISCDJSA-N |
| Fcsp3 | 0.48 |
| Logs | -4.526 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.809 |
| Compound Name | (1R,5R,17S,18S)-9,13,17-trihydroxy-5-(2-hydroxypropan-2-yl)-15,19,19-trimethyl-6,20,22-trioxahexacyclo[10.8.1.11,18.02,10.03,7.016,21]docosa-2(10),3(7),8,12,14,16(21)-hexaen-11-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 454.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 454.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.209035909090911 |
| Inchi | InChI=1S/C25H26O8/c1-9-6-11(26)17-19-15(9)21(29)22-24(4,5)33-25(19,32-22)18-10-7-14(23(2,3)30)31-13(10)8-12(27)16(18)20(17)28/h6,8,14,21-22,26-27,29-30H,7H2,1-5H3/t14-,21+,22+,25+/m1/s1 |
| Smiles | CC1=CC(=C2C3=C1[C@@H]([C@H]4C(O[C@@]3(O4)C5=C(C2=O)C(=CC6=C5C[C@@H](O6)C(C)(C)O)O)(C)C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Harungana Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients