(E,6R)-9-[(3S,3aR,5aR,9aS)-3,6,6,9a-tetramethyl-2,7-dioxo-3a,4,5,5a,8,9-hexahydrocyclopenta[a]naphthalen-3-yl]-2,6-dimethyl-7-oxonon-2-enoic acid
PubChem CID: 76309954
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| Compound Synonyms | CHEMBL3092655 |
|---|---|
| Topological Polar Surface Area | 88.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (E,6R)-9-[(3S,3aR,5aR,9aS)-3,6,6,9a-tetramethyl-2,7-dioxo-3a,4,5,5a,8,9-hexahydrocyclopenta[a]naphthalen-3-yl]-2,6-dimethyl-7-oxonon-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C28H40O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZPEYCRDVLYEXNI-JLTYIFNYSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.827 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.819 |
| Compound Name | (E,6R)-9-[(3S,3aR,5aR,9aS)-3,6,6,9a-tetramethyl-2,7-dioxo-3a,4,5,5a,8,9-hexahydrocyclopenta[a]naphthalen-3-yl]-2,6-dimethyl-7-oxonon-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 456.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.826862600000002 |
| Inchi | InChI=1S/C28H40O5/c1-17(8-7-9-18(2)25(32)33)21(29)12-14-28(6)19-10-11-22-26(3,4)23(30)13-15-27(22,5)20(19)16-24(28)31/h9,16-17,19,22H,7-8,10-15H2,1-6H3,(H,32,33)/b18-9+/t17-,19-,22+,27-,28+/m1/s1 |
| Smiles | C[C@H](CC/C=C(\C)/C(=O)O)C(=O)CC[C@]1([C@@H]2CC[C@@H]3[C@@](C2=CC1=O)(CCC(=O)C3(C)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients