(1R,4aS,4bR,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
PubChem CID: 162885784
Connections displayed (default: 10).
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 832.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,4aS,4bR,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C26H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYXBVSOUROVSDU-ZUKSNLJOSA-N |
| Fcsp3 | 0.8846153846153846 |
| Logs | -1.717 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.607 |
| Compound Name | (1R,4aS,4bR,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 498.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.516500600000001 |
| Inchi | InChI=1S/C26H42O9/c1-24(19(30)12-28)7-6-16-14(8-24)4-5-18-25(2,9-15(29)10-26(16,18)3)13-34-23-22(33)21(32)20(31)17(11-27)35-23/h8,16-23,27-28,30-33H,4-7,9-13H2,1-3H3/t16-,17-,18-,19-,20-,21+,22-,23-,24+,25+,26+/m1/s1 |
| Smiles | C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC(=O)C[C@@]3(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[C@@H](CO)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sigesbeckia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients