(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-14-methoxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-methyloxane-3,4,5-triol
PubChem CID: 122189260
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| Compound Synonyms | CHEMBL3613714 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-14-methoxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C37H62O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SGNHYMIAMMFDCI-RSRZKSLTSA-N |
| Fcsp3 | 0.945945945945946 |
| Logs | -4.692 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.185 |
| Compound Name | (2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-14-methoxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.444 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.444 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 634.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.845049000000003 |
| Inchi | InChI=1S/C37H62O8/c1-20-27(40)28(41)29(42)31(44-20)45-26-11-12-34(6)24(33(26,4)5)10-13-35(7)30(34)23(43-9)16-21-22-17-32(2,3)14-15-37(22,19-38)25(39)18-36(21,35)8/h16,20,22-31,38-42H,10-15,17-19H2,1-9H3/t20-,22+,23-,24+,25+,26+,27+,28+,29-,30-,31+,34+,35-,36-,37-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3[C@@H](C=C5[C@]4(C[C@@H]([C@@]6([C@H]5CC(CC6)(C)C)CO)O)C)OC)C)C)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients