Sutherlandioside D
PubChem CID: 25137459
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| Compound Synonyms | SUTHERLANDIOSIDE D, 1055329-49-1, (1S,3S,8S,10S,11S,12S,15R,16R)-10-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)octadec-5-en-4-one, (1S,3S,8S,10S,11S,12S,15R,16R)-10-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]octadec-5-en-4-one, CHEMBL504299, FS-6815 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1S,3S,8S,10S,11S,12S,15R,16R)-10-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]octadec-5-en-4-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Is Pains | False |
| Molecular Formula | C36H58O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWNUBPWWSLUXMU-MVNMJQGYSA-N |
| Fcsp3 | 0.9166666666666666 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Sutherlandioside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.408 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 634.408 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 634.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.799576199999999 |
| Inchi | InChI=1S/C36H58O9/c1-19(8-9-24(39)32(4,5)45-30-28(43)27(42)26(41)22(17-37)44-30)20-10-13-34(7)29-21(38)16-23-31(2,3)12-11-25(40)36(23)18-35(29,36)15-14-33(20,34)6/h11-12,19-24,26-30,37-39,41-43H,8-10,13-18H2,1-7H3/t19-,20-,21+,22-,23+,24+,26-,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[C@]45[C@H]3[C@H](C[C@@H]6[C@]4(C5)C(=O)C=CC6(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