(4aR,12bR)-4a,7,8-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-5,12b-dihydro-4H-benzo[a]anthracene-1,6-dione
PubChem CID: 163022636
Connections displayed (default: 10).
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| Topological Polar Surface Area | 202.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (4aR,12bR)-4a,7,8-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-5,12b-dihydro-4H-benzo[a]anthracene-1,6-dione |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C37H46O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJANDXPWAYXNFF-JXIFENOISA-N |
| Fcsp3 | 0.6216216216216216 |
| Logs | -5.65 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.882 |
| Compound Name | (4aR,12bR)-4a,7,8-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-5,12b-dihydro-4H-benzo[a]anthracene-1,6-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 698.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 698.294 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 698.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.042424400000002 |
| Inchi | InChI=1S/C37H46O13/c1-15-9-23(39)32-21-10-19-5-6-20(34(43)30(19)35(44)31(21)25(41)14-37(32,45)13-15)26-11-24(40)36(18(4)46-26)50-29-12-27(33(42)17(3)48-29)49-28-8-7-22(38)16(2)47-28/h5-6,9-10,16-18,22,24,26-29,32-33,36,38,40,42-45H,7-8,11-14H2,1-4H3/t16-,17+,18+,22-,24+,26+,27+,28-,29-,32-,33+,36+,37+/m0/s1 |
| Smiles | C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)O[C@@H]3[C@H](O[C@H](C[C@H]3O)C4=C(C5=C(C6=C(C=C5C=C4)[C@H]7C(=O)C=C(C[C@]7(CC6=O)O)C)O)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Dasycarpum (Plant) Rel Props:Source_db:cmaup_ingredients