(2S,3R,4S,5R)-2-[[(1R,4R,5R,6R,8R,10R,11R,12R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-18-yl]oxy]oxane-3,4,5-triol
PubChem CID: 132487954
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4207503, BDBM50456394 |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[[(1R,4R,5R,6R,8R,10R,11R,12R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-18-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Target Id | NPT862 |
| Xlogp | 1.9 |
| Molecular Formula | C35H56O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XTASMTJQVSFKKE-MOBUXCPGSA-N |
| Fcsp3 | 0.9428571428571428 |
| Logs | -3.566 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.056 |
| Compound Name | (2S,3R,4S,5R)-2-[[(1R,4R,5R,6R,8R,10R,11R,12R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-18-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.387 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 636.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7402026000000035 |
| Inchi | InChI=1S/C35H56O10/c1-17-14-19(26(39)30(4,5)41)45-35(42)25(17)31(6)12-13-34-16-33(34)11-10-22(44-27-24(38)23(37)18(36)15-43-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)40/h9,17-20,22-28,36-42H,8,10-16H2,1-7H3/t17-,18-,19-,20+,22+,23+,24-,25-,26-,27+,28-,31-,32-,33-,34+,35-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](O[C@@]2([C@H]1[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC=C5[C@@]3([C@H]2O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)O)[C@H](C(C)(C)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients