(2S,3R,4S,5S,6R)-2-[[(1R,2R,5R,7S,10R,11R,13R,15R,17S,18S,21R)-7-hydroxy-1,2,6,6,10,17-hexamethyl-15-(2-methylprop-1-enyl)-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicosan-17-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 73055308
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| Compound Synonyms | CHEMBL3098969 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(1R,2R,5R,7S,10R,11R,13R,15R,17S,18S,21R)-7-hydroxy-1,2,6,6,10,17-hexamethyl-15-(2-methylprop-1-enyl)-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicosan-17-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Is Pains | False |
| Molecular Formula | C36H60O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZFJJTGYIYCRRJM-LOZVPELFSA-N |
| Fcsp3 | 0.9444444444444444 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[(1R,2R,5R,7S,10R,11R,13R,15R,17S,18S,21R)-7-hydroxy-1,2,6,6,10,17-hexamethyl-15-(2-methylprop-1-enyl)-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicosan-17-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.429 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 620.429 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 620.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.884081600000003 |
| Inchi | InChI=1S/C36H60O8/c1-19(2)15-20-17-36(8,44-31-30(41)29(40)28(39)23(18-37)43-31)21-9-13-35(7)27(21)22(42-20)16-25-33(5)12-11-26(38)32(3,4)24(33)10-14-34(25,35)6/h15,20-31,37-41H,9-14,16-18H2,1-8H3/t20-,21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1 |
| Smiles | CC(=C[C@H]1C[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O1)C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)(C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients