(1R,3'R,3'aS,7'R,7'aR)-3',4,7'-trihydroxy-3',7'-dimethyl-5,5-bis(3-methylbut-2-en-1-yl)-3-(2-methylbutanoyl)-1',2',3',3'a,4',6',7',7'a-octahydrospiro[cyclohexane-1,5'-inden]-3-ene-2,6-dione
PubChem CID: 122178963
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| Compound Synonyms | CHEMBL3581594, (1R,3'R,3'aS,7'R,7'aR)-3',4,7'-trihydroxy-3',7'-dimethyl-5,5-bis(3-methylbut-2-en-1-yl)-3-(2-methylbutanoyl)-1',2',3',3'a,4',6',7',7'a-octahydrospiro[cyclohexane-1,5'-inden]-3-ene-2,6-dione |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,3aS,5S,7R,7aR)-3,5',7-trihydroxy-3,7-dimethyl-4'-(2-methylbutanoyl)-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,6'-cyclohex-4-ene]-1',3'-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Is Pains | False |
| Molecular Formula | C31H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DIKSHQDQLLUWHW-JKEFVMIESA-N |
| Fcsp3 | 0.7096774193548387 |
| Rotatable Bond Count | 7.0 |
| Compound Name | (1R,3'R,3'aS,7'R,7'aR)-3',4,7'-trihydroxy-3',7'-dimethyl-5,5-bis(3-methylbut-2-en-1-yl)-3-(2-methylbutanoyl)-1',2',3',3'a,4',6',7',7'a-octahydrospiro[cyclohexane-1,5'-inden]-3-ene-2,6-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.329 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 514.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 514.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.134958600000003 |
| Inchi | InChI=1S/C31H46O6/c1-9-20(6)24(32)23-25(33)30(14-10-18(2)3,15-11-19(4)5)27(35)31(26(23)34)16-22-21(29(8,37)17-31)12-13-28(22,7)36/h10-11,20-22,34,36-37H,9,12-17H2,1-8H3/t20?,21-,22+,28-,29-,31+/m1/s1 |
| Smiles | CCC(C)C(=O)C1=C([C@@]2(C[C@H]3[C@@H](CC[C@@]3(C)O)[C@](C2)(C)O)C(=O)C(C1=O)(CC=C(C)C)CC=C(C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients