Diincarvilone C
PubChem CID: 70696899
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| Compound Synonyms | Diincarvilone C, (1R,4R,5S,10aR)-1-((8S,8aR)-8,8a-dimethyl-4-oxo-1,6,7,8-tetrahydronaphthalen-2-yl)-1,4-bis(hydroxymethyl)-5,10a-dimethyl-3,4,5,6,7,10-hexahydro-2H-anthracen-9-one, (1R,4R,5S,10aR)-1-[(8S,8aR)-8,8a-dimethyl-4-oxo-1,6,7,8-tetrahydronaphthalen-2-yl]-1,4-bis(hydroxymethyl)-5,10a-dimethyl-3,4,5,6,7,10-hexahydro-2H-anthracen-9-one, CHEMBL2062968 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4R,5S,10aR)-1-[(8S,8aR)-8,8a-dimethyl-4-oxo-1,6,7,8-tetrahydronaphthalen-2-yl]-1,4-bis(hydroxymethyl)-5,10a-dimethyl-3,4,5,6,7,10-hexahydro-2H-anthracen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C30H40O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NEXXXJDVSHXFRB-GFHXGSRDSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.132 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.055 |
| Compound Name | Diincarvilone C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 464.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2381052000000015 |
| Inchi | InChI=1S/C30H40O4/c1-18-7-5-9-23-25(33)13-21(14-28(18,23)3)30(17-32)12-11-20(16-31)22-15-29(4)19(2)8-6-10-24(29)27(34)26(22)30/h9-10,13,18-20,31-32H,5-8,11-12,14-17H2,1-4H3/t18-,19-,20-,28+,29+,30+/m0/s1 |
| Smiles | C[C@H]1CCC=C2[C@@]1(CC(=CC2=O)[C@@]3(CC[C@H](C4=C3C(=O)C5=CCC[C@@H]([C@]5(C4)C)C)CO)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