Diincarvilone D
PubChem CID: 60155324
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| Compound Synonyms | Diincarvilone D, (4R,8S,8aR)-4-((8S,8aR)-8,8a-dimethyl-4-oxo-1,6,7,8-tetrahydronaphthalen-2-yl)-4-(hydroxymethyl)-8,8a-dimethyl-2,3,6,7,8,9-hexahydroanthracene-1,10-dione, (4R,8S,8aR)-4-[(8S,8aR)-8,8a-dimethyl-4-oxo-1,6,7,8-tetrahydronaphthalen-2-yl]-4-(hydroxymethyl)-8,8a-dimethyl-2,3,6,7,8,9-hexahydroanthracene-1,10-dione, CHEMBL2062969 |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4R,8S,8aR)-4-[(8S,8aR)-8,8a-dimethyl-4-oxo-1,6,7,8-tetrahydronaphthalen-2-yl]-4-(hydroxymethyl)-8,8a-dimethyl-2,3,6,7,8,9-hexahydroanthracene-1,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C29H36O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VLCSIFSMIWUJKZ-CRNTUMJBSA-N |
| Fcsp3 | 0.6206896551724138 |
| Logs | -4.136 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.959 |
| Compound Name | Diincarvilone D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 448.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.299138600000002 |
| Inchi | InChI=1S/C29H36O4/c1-17-7-5-9-21-24(32)13-19(14-27(17,21)3)29(16-30)12-11-23(31)20-15-28(4)18(2)8-6-10-22(28)26(33)25(20)29/h9-10,13,17-18,30H,5-8,11-12,14-16H2,1-4H3/t17-,18-,27+,28+,29+/m0/s1 |
| Smiles | C[C@H]1CCC=C2[C@@]1(CC(=CC2=O)[C@@]3(CCC(=O)C4=C3C(=O)C5=CCC[C@@H]([C@]5(C4)C)C)CO)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Incarvillea Arguta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all