(2Z)-2-[(2S,2'R,4'S,4aS,7S,7aR)-4'-hydroxy-4-(hydroxymethyl)-2-[(1E)-2-(hydroxymethyl)-6-methylhepta-1,5-dienyl]-2'-(3-hydroxypropyl)-4'-methylspiro[4a,5,6,7a-tetrahydro-2H-cyclopenta[b]pyran-7,3'-cyclohexane]-1'-ylidene]propanal
PubChem CID: 76321220
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| Compound Synonyms | CHEMBL3109292 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2Z)-2-[(2S,2'R,4'S,4aS,7S,7aR)-4'-hydroxy-4-(hydroxymethyl)-2-[(1E)-2-(hydroxymethyl)-6-methylhepta-1,5-dienyl]-2'-(3-hydroxypropyl)-4'-methylspiro[4a,5,6,7a-tetrahydro-2H-cyclopenta[b]pyran-7,3'-cyclohexane]-1'-ylidene]propanal |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C30H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CXPIFYPYCGFUTL-NDIBPFNZSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.679 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.596 |
| Compound Name | (2Z)-2-[(2S,2'R,4'S,4aS,7S,7aR)-4'-hydroxy-4-(hydroxymethyl)-2-[(1E)-2-(hydroxymethyl)-6-methylhepta-1,5-dienyl]-2'-(3-hydroxypropyl)-4'-methylspiro[4a,5,6,7a-tetrahydro-2H-cyclopenta[b]pyran-7,3'-cyclohexane]-1'-ylidene]propanal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.682690400000002 |
| Inchi | InChI=1S/C30H46O6/c1-20(2)7-5-8-22(18-33)15-24-16-23(19-34)26-11-13-30(28(26)36-24)27(9-6-14-31)25(21(3)17-32)10-12-29(30,4)35/h7,15-17,24,26-28,31,33-35H,5-6,8-14,18-19H2,1-4H3/b22-15+,25-21-/t24-,26-,27+,28+,29-,30-/m0/s1 |
| Smiles | CC(=CCC/C(=C\[C@H]1C=C([C@@H]2CC[C@@]3([C@@H]2O1)[C@@H](/C(=C(/C)\C=O)/CC[C@]3(C)O)CCCO)CO)/CO)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Tectorum (Plant) Rel Props:Source_db:cmaup_ingredients