(3R)-3,6,8,9-tetrahydroxy-3-methyl-5-[(7R)-2,4,7,10-tetrahydroxy-7-methyl-5-oxo-6,8-dihydroanthracen-1-yl]-2,4-dihydroanthracen-1-one
PubChem CID: 162874960
Connections displayed (default: 10).
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| Topological Polar Surface Area | 196.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 956.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R)-3,6,8,9-tetrahydroxy-3-methyl-5-[(7R)-2,4,7,10-tetrahydroxy-7-methyl-5-oxo-6,8-dihydroanthracen-1-yl]-2,4-dihydroanthracen-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C30H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMJQXMBWACGEPG-LOYHVIPDSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -5.29 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.4 |
| Compound Name | (3R)-3,6,8,9-tetrahydroxy-3-methyl-5-[(7R)-2,4,7,10-tetrahydroxy-7-methyl-5-oxo-6,8-dihydroanthracen-1-yl]-2,4-dihydroanthracen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 546.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.825673600000004 |
| Inchi | InChI=1S/C30H26O10/c1-29(39)7-11-3-13-23(15(31)5-17(33)25(13)27(37)21(11)19(35)9-29)24-14-4-12-8-30(2,40)10-20(36)22(12)28(38)26(14)18(34)6-16(24)32/h3-6,31-34,37-40H,7-10H2,1-2H3/t29-,30-/m1/s1 |
| Smiles | C[C@]1(CC2=CC3=C(C(=CC(=C3C4=C(C=C(C5=C4C=C6C[C@@](CC(=O)C6=C5O)(C)O)O)O)O)O)C(=C2C(=O)C1)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients