(1S,2R,3S,4R)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-5-[(6R,7R,8R)-4,6,7,8-tetrahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]-2,4-dihydro-1H-anthracene-9,10-dione
PubChem CID: 102025339
Connections displayed (default: 10).
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| Topological Polar Surface Area | 269.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,3S,4R)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-5-[(6R,7R,8R)-4,6,7,8-tetrahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]-2,4-dihydro-1H-anthracene-9,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C32H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULDSCSKURXLYGL-CFLJFYJLSA-N |
| Fcsp3 | 0.375 |
| Logs | -3.487 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.011 |
| Compound Name | (1S,2R,3S,4R)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-5-[(6R,7R,8R)-4,6,7,8-tetrahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]-2,4-dihydro-1H-anthracene-9,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 654.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7112135702127693 |
| Inchi | InChI=1S/C32H30O15/c1-31(44)13(35)5-8-14(28(31)41)24(37)19-15(23(8)36)9(33)6-11(46-3)17(19)18-12(47-4)7-10(34)16-20(18)26(39)22-21(25(16)38)27(40)30(43)32(2,45)29(22)42/h6-7,13,27-30,33-35,40-45H,5H2,1-4H3/t13-,27+,28-,29-,30-,31-,32+/m1/s1 |
| Smiles | C[C@]1([C@@H](CC2=C([C@H]1O)C(=O)C3=C(C2=O)C(=CC(=C3C4=C(C=C(C5=C4C(=O)C6=C(C5=O)[C@@H]([C@H]([C@@]([C@@H]6O)(C)O)O)O)O)OC)OC)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baileya Pleniradiata (Plant) Rel Props:Source_db:cmaup_ingredients