[(2R,3R,4R,5S,6R)-2-acetyloxy-6-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-3,5-dihydroxyoxan-4-yl] 3-methylbut-2-enoate
PubChem CID: 44424598
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL229575 |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 913.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3R,4R,5S,6R)-2-acetyloxy-6-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-3,5-dihydroxyoxan-4-yl] 3-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C27H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVWRUTJMHZBGQX-ZSXTWDPGSA-N |
| Fcsp3 | 0.3703703703703703 |
| Logs | -3.467 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.062 |
| Compound Name | [(2R,3R,4R,5S,6R)-2-acetyloxy-6-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-3,5-dihydroxyoxan-4-yl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 512.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.921668200000001 |
| Inchi | InChI=1S/C27H28O10/c1-11(2)8-18(31)36-26-23(33)25(37-27(24(26)34)35-13(4)28)19-14-6-5-7-16(29)20(14)22(32)21-15(19)9-12(3)10-17(21)30/h5-10,19,23-27,29-30,33-34H,1-4H3/t19-,23+,24-,25-,26-,27+/m1/s1 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)OC(=O)C)O)OC(=O)C=C(C)C)O)C=CC=C3O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alvaradoa Haitiensis (Plant) Rel Props:Source_db:npass_chem_all