(1S,13S,14R,15S)-6,7-dihydroxy-14-methyl-1,13,15-tris(3-methylbut-2-enyl)-14-(4-methylpent-3-enyl)-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione
PubChem CID: 122181870
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| Compound Synonyms | CHEMBL3593388 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | FYLGKUMBFTYCET-VWXHZLQRSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 9.0 |
| Heavy Atom Count | 44.0 |
| Compound Name | (1S,13S,14R,15S)-6,7-dihydroxy-14-methyl-1,13,15-tris(3-methylbut-2-enyl)-14-(4-methylpent-3-enyl)-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.345 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 600.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,13S,14R,15S)-6,7-dihydroxy-14-methyl-1,13,15-tris(3-methylbut-2-enyl)-14-(4-methylpent-3-enyl)-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -8.81541701818182 |
| Inchi | InChI=1S/C38H48O6/c1-22(2)11-10-16-36(9)26(13-12-23(3)4)21-37(17-14-24(5)6)34-31(33(42)38(36,35(37)43)18-15-25(7)8)32(41)27-19-28(39)29(40)20-30(27)44-34/h11-12,14-15,19-20,26,39-40H,10,13,16-18,21H2,1-9H3/t26-,36+,37-,38+/m0/s1 |
| Smiles | CC(=CCC[C@@]1([C@H](C[C@]2(C3=C(C(=O)C4=CC(=C(C=C4O3)O)O)C(=O)[C@@]1(C2=O)CC=C(C)C)CC=C(C)C)CC=C(C)C)C)C |
| Xlogp | 9.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C38H48O6 |
- 1. Outgoing r'ship
FOUND_INto/from Symphonia Globulifera (Plant) Rel Props:Source_db:cmaup_ingredients