Sutherlandioside A
PubChem CID: 25137460
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| Compound Synonyms | SUTHERLANDIOSIDE A, (2S,3R,4S,5S,6R)-2-((3S,6R)-6-((1S,6R,7R,10S,11R,12S,14S,16R,18S)-16,18-dihydroxy-6,10,15,15-tetramethyl-19-oxapentacyclo(10.6.1.01,14.03,11.06,10)nonadec-3-en-7-yl)-3-hydroxy-2-methylheptan-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-[(3S,6R)-6-[(1S,6R,7R,10S,11R,12S,14S,16R,18S)-16,18-dihydroxy-6,10,15,15-tetramethyl-19-oxapentacyclo[10.6.1.01,14.03,11.06,10]nonadec-3-en-7-yl]-3-hydroxy-2-methylheptan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, CHEMBL454699, 1055329-46-8 |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(3S,6R)-6-[(1S,6R,7R,10S,11R,12S,14S,16R,18S)-16,18-dihydroxy-6,10,15,15-tetramethyl-19-oxapentacyclo[10.6.1.01,14.03,11.06,10]nonadec-3-en-7-yl]-3-hydroxy-2-methylheptan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Is Pains | False |
| Molecular Formula | C36H60O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IJIRIYRJOZNSDB-BFVISSDDSA-N |
| Fcsp3 | 0.9444444444444444 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Sutherlandioside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.419 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 652.419 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 652.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.048169200000004 |
| Inchi | InChI=1S/C36H60O10/c1-18(8-9-24(38)33(4,5)46-31-30(43)29(42)28(41)22(17-37)44-31)20-11-13-35(7)27-19(10-12-34(20,35)6)16-36-23(14-21(27)45-36)32(2,3)25(39)15-26(36)40/h10,18,20-31,37-43H,8-9,11-17H2,1-7H3/t18-,20-,21+,22-,23+,24+,25-,26+,27+,28-,29+,30-,31+,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=C4[C@H]3[C@@H]5C[C@@H]6[C@](C4)(O5)[C@H](C[C@H](C6(C)C)O)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