(3R)-3,8-dihydroxy-6-methyl-4-[(2S)-2,5,9,10-tetrahydroxy-7-methyl-4-oxo-2,3-dihydroanthracen-1-ylidene]-2,3-dihydroanthracene-1,9,10-trione
PubChem CID: 163185845
Connections displayed (default: 10).
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| Topological Polar Surface Area | 190.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R)-3,8-dihydroxy-6-methyl-4-[(2S)-2,5,9,10-tetrahydroxy-7-methyl-4-oxo-2,3-dihydroanthracen-1-ylidene]-2,3-dihydroanthracene-1,9,10-trione |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C30H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NIZJQKOURZRGKE-JKSUJKDBSA-N |
| Fcsp3 | 0.2 |
| Logs | -4.48 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.469 |
| Compound Name | (3R)-3,8-dihydroxy-6-methyl-4-[(2S)-2,5,9,10-tetrahydroxy-7-methyl-4-oxo-2,3-dihydroanthracen-1-ylidene]-2,3-dihydroanthracene-1,9,10-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 542.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.329675200000003 |
| Inchi | InChI=1S/C30H22O10/c1-9-3-11-19(13(31)5-9)29(39)23-17(35)7-15(33)21(25(23)27(11)37)22-16(34)8-18(36)24-26(22)28(38)12-4-10(2)6-14(32)20(12)30(24)40/h3-6,15-16,31-34,37,39H,7-8H2,1-2H3/t15-,16+/m0/s1 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=C3C(=O)C[C@@H](C(=C4[C@@H](CC(=O)C5=C4C(=O)C6=C(C5=O)C(=CC(=C6)C)O)O)C3=C2O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Muntingia Calabura (Plant) Rel Props:Source_db:cmaup_ingredients