(10S)-10-[(9R)-4,5-dihydroxy-2-methoxy-7-methyl-3-[(E)-3-methylbut-1-enyl]-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-2-[(E)-3-methylbut-1-enyl]-10H-anthracen-9-one
PubChem CID: 163079573
Connections displayed (default: 10).
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| Topological Polar Surface Area | 134.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (10S)-10-[(9R)-4,5-dihydroxy-2-methoxy-7-methyl-3-[(E)-3-methylbut-1-enyl]-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-2-[(E)-3-methylbut-1-enyl]-10H-anthracen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.0 |
| Molecular Formula | C42H42O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | POFNOQGDXLTAQC-YVELJKONSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.702 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.344 |
| Compound Name | (10S)-10-[(9R)-4,5-dihydroxy-2-methoxy-7-methyl-3-[(E)-3-methylbut-1-enyl]-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-2-[(E)-3-methylbut-1-enyl]-10H-anthracen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 674.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 674.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 674.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -10.191698000000002 |
| Inchi | InChI=1S/C42H42O8/c1-19(2)9-11-23-31(49-7)17-27-33(25-13-21(5)15-29(43)35(25)41(47)37(27)39(23)45)34-26-14-22(6)16-30(44)36(26)42(48)38-28(34)18-32(50-8)24(40(38)46)12-10-20(3)4/h9-20,33-34,43-46H,1-8H3/b11-9+,12-10+/t33-,34+ |
| Smiles | CC1=CC2=C(C(=O)C3=C(C(=C(C=C3[C@H]2[C@@H]4C5=C(C(=O)C6=C(C(=C(C=C46)OC)/C=C/C(C)C)O)C(=CC(=C5)C)O)OC)/C=C/C(C)C)O)C(=C1)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vismia Laurentii (Plant) Rel Props:Source_db:cmaup_ingredients