7-Epi-Isogarcinol
PubChem CID: 25242772
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| Compound Synonyms | 7-Epi-Isogarcinol, 1141378-40-6, (1S,3S,9R,11S)-7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione, (1S,3S,9R,11S)-7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo(7.3.1.01,6)tridec-6-ene-8,13-dione, CHEMBL2087611, HY-N11501, DA-70350, E80582 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | KXTNVBQRLRYVCO-PFACJMQPSA-N |
| Fcsp3 | 0.5526315789473685 |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 44.0 |
| Compound Name | 7-Epi-Isogarcinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.361 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 602.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3S,9R,11S)-7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -8.757343490909092 |
| Inchi | InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27-,37-,38-/m0/s1 |
| Smiles | CC(=CC[C@H]1C[C@]23C[C@@H](C(OC2=C(C(=O)[C@@](C3=O)(C1(C)C)CC=C(C)C)C(=O)C4=CC(=C(C=C4)O)O)(C)C)CC=C(C)C)C |
| Xlogp | 8.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C38H50O6 |
- 1. Outgoing r'ship
FOUND_INto/from Carapichea Ipecacuanha (Plant) Rel Props:Source_db:cmaup_ingredients