(2S,3R,4S,5R)-2-[[(1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-13,14,17-trihydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
PubChem CID: 122187145
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3608827 |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[[(1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-13,14,17-trihydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C35H58O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RXJRCRXMTRIYTO-KRESGZCJSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.762 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.985 |
| Compound Name | (2S,3R,4S,5R)-2-[[(1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-13,14,17-trihydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.403 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 638.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.721201800000002 |
| Inchi | InChI=1S/C35H58O10/c1-29(2)18-8-9-19-32(6)27(41)25(40)26(31(5)12-10-22(45-31)30(3,4)42)33(32,7)20(37)14-35(19)16-34(18,35)13-11-21(29)44-28-24(39)23(38)17(36)15-43-28/h17-28,36-42H,8-16H2,1-7H3/t17-,18+,19+,20-,21+,22-,23+,24-,25-,26-,27+,28+,31+,32-,33-,34-,35+/m1/s1 |
| Smiles | C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2[C@H]([C@@H]([C@@]3([C@@]2([C@@H](C[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)C)C)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Beesia Calthifolia (Plant) Rel Props:Source_db:cmaup_ingredients