(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8S,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol
PubChem CID: 163191070
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 138.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8S,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C33H52O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MMUWKNHRQKVPSS-KWQCQQTESA-N |
| Fcsp3 | 0.9393939393939394 |
| Logs | -4.364 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.848 |
| Compound Name | (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8S,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.361 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 592.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.270174000000003 |
| Inchi | InChI=1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)13-22-20-6-5-18-11-19(35)12-25(32(18,4)21(20)8-9-31(22,26)3)41-30-29(38)28(37)27(36)24(14-34)40-30/h5,16-17,19-30,34-38H,6-15H2,1-4H3/t16-,17+,19-,20-,21+,22+,23+,24-,25-,26-,27+,28+,29-,30+,31+,32+,33-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)C)OC1 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Gummifera (Plant) Rel Props:Source_db:cmaup_ingredients