Sutherlandioside C
PubChem CID: 25137617
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| Compound Synonyms | SUTHERLANDIOSIDE C, (1R,3S,6R,8S,11S,12S,15R,16R)-6-hydroxy-15-((2R,5S)-5-hydroxy-6-methyl-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyheptan-2-yl)-7,7,12,16-tetramethylpentacyclo(9.7.0.01,3.03,8.012,16)octadecane-4,18-dione, (1R,3S,6R,8S,11S,12S,15R,16R)-6-hydroxy-15-[(2R,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,18-dione, CHEMBL499425, 1055329-48-0 |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1R,3S,6R,8S,11S,12S,15R,16R)-6-hydroxy-15-[(2R,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,18-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Is Pains | False |
| Molecular Formula | C36H58O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVWHPFGWCGIUTH-SBIZFOGGSA-N |
| Fcsp3 | 0.9444444444444444 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Sutherlandioside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.403 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 650.403 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 650.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.966370000000001 |
| Inchi | InChI=1S/C36H58O10/c1-18(8-11-23(38)32(4,5)46-30-29(44)28(43)27(42)20(16-37)45-30)19-12-13-33(6)22-10-9-21-31(2,3)24(39)14-25(40)35(21)17-36(22,35)26(41)15-34(19,33)7/h18-24,27-30,37-39,42-44H,8-17H2,1-7H3/t18-,19-,20-,21+,22+,23+,24-,27-,28+,29-,30+,33+,34-,35-,36+/m1/s1 |
| Smiles | C[C@H](CC[C@@H](C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)[C@H]2CC[C@@]3([C@@]2(CC(=O)[C@]45[C@H]3CC[C@@H]6[C@]4(C5)C(=O)C[C@H](C6(C)C)O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sutherlandia Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients