methyl [(3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-5,6,15,16-tetrahydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate
PubChem CID: 21574776
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| Topological Polar Surface Area | 162.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 939.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | methyl [(3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-5,6,15,16-tetrahydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C28H50O9S |
| Prediction Swissadme | 0.0 |
| Inchi Key | DKSDHPKOXHLTAZ-PTCYRSQHSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.532 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.24 |
| Compound Name | methyl [(3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-5,6,15,16-tetrahydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.318 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.318 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 562.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.870849200000002 |
| Inchi | InChI=1S/C28H50O9S/c1-16(15-29)7-6-8-17(2)22-24(31)25(32)23-19-13-21(30)28(33)14-18(37-38(34,35)36-5)9-12-27(28,4)20(19)10-11-26(22,23)3/h16-25,29-33H,6-15H2,1-5H3/t16-,17+,18-,19+,20-,21+,22-,23+,24+,25+,26+,27+,28-/m0/s1 |
| Smiles | C[C@@H](CCC[C@@H](C)[C@H]1[C@H]([C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)OS(=O)(=O)OC)C)O)O)C)O)O)CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liatris Pycnostachya (Plant) Rel Props:Source_db:cmaup_ingredients