Dispermoquinone
PubChem CID: 53320376
Connections displayed (default: 10).
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| Compound Synonyms | Dispermoquinone, CHEMBL1651344, methyl (2R,4aS,6aR,6aR,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-7,11-dioxo-3,4,5,6,6b,13,14,14b-octahydro-1H-picene-2-carboxylate |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (2R,4aS,6aR,6aR,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-7,11-dioxo-3,4,5,6,6b,13,14,14b-octahydro-1H-picene-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C30H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYWKOHDPZDOSBL-FWXLIWGPSA-N |
| Fcsp3 | 0.7 |
| Logs | -5.148 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.358 |
| Compound Name | Dispermoquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 480.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.134099000000003 |
| Inchi | InChI=1S/C30H40O5/c1-17-18-14-21(32)24-28(4,19(18)15-20(31)23(17)33)11-13-29(5)22-16-27(3,25(34)35-7)9-8-26(22,2)10-12-30(24,29)6/h14-15,22,24,33H,8-13,16H2,1-7H3/t22?,24?,26-,27-,28+,29+,30-/m1/s1 |
| Smiles | CC1=C(C(=O)C=C2C1=CC(=O)C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5(C4C[C@](CC5)(C)C(=O)OC)C)C)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
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