(1S,2S,5S,6R,7R,10R,11S)-6-[(2,5-dihydroxyphenyl)methyl]-5-hydroxy-5,7,11-trimethyl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-12-one
PubChem CID: 162882638
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 739.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,5S,6R,7R,10R,11S)-6-[(2,5-dihydroxyphenyl)methyl]-5-hydroxy-5,7,11-trimethyl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C26H36O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PRLHXGOJZIVTIS-HRLGVSDOSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -4.413 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.705 |
| Compound Name | (1S,2S,5S,6R,7R,10R,11S)-6-[(2,5-dihydroxyphenyl)methyl]-5-hydroxy-5,7,11-trimethyl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-12-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 428.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 428.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.620553606451614 |
| Inchi | InChI=1S/C26H36O5/c1-23-11-7-20-24(2)9-4-10-26(20,15-31-22(24)29)19(23)8-12-25(3,30)21(23)14-16-13-17(27)5-6-18(16)28/h5-6,13,19-21,27-28,30H,4,7-12,14-15H2,1-3H3/t19-,20-,21+,23+,24-,25-,26-/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@@]4(CCC[C@@]3([C@H]1CC[C@]([C@@H]2CC5=C(C=CC(=C5)O)O)(C)O)COC4=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Pierrei (Plant) Rel Props:Source_db:cmaup_ingredients