(1R,3S)-5,9-dimethoxy-1,3-dimethyl-5-[(6S)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-3,4-dihydro-1H-benzo[g]isochromen-10-one
PubChem CID: 118720983
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| Compound Synonyms | CHEMBL3355660 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,3S)-5,9-dimethoxy-1,3-dimethyl-5-[(6S)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-3,4-dihydro-1H-benzo[g]isochromen-10-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C32H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCQUPSKUOXQBMU-GLDMDUAVSA-N |
| Fcsp3 | 0.375 |
| Logs | -4.588 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.039 |
| Compound Name | (1R,3S)-5,9-dimethoxy-1,3-dimethyl-5-[(6S)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-3,4-dihydro-1H-benzo[g]isochromen-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 544.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.576220000000001 |
| Inchi | InChI=1S/C32H32O8/c1-15-11-21-24(16(2)40-15)29(35)27-19(7-6-8-23(27)38-4)32(21,39-5)20-10-9-17-12-18-13-31(3,37)14-22(33)25(18)30(36)26(17)28(20)34/h6-10,12,15-16,34,36-37H,11,13-14H2,1-5H3/t15-,16+,31-,32?/m0/s1 |
| Smiles | C[C@H]1CC2=C([C@H](O1)C)C(=O)C3=C(C2(C4=C(C5=C(C6=C(C[C@](CC6=O)(C)O)C=C5C=C4)O)O)OC)C=CC=C3OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Karwinskia Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients