(2Z)-2-[(2S,2'R,4'S,4aS,7S,7aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-hydroxy-4-(hydroxymethyl)-2'-(3-hydroxypropyl)-4'-methylspiro[4a,5,6,7a-tetrahydro-2H-cyclopenta[b]pyran-7,3'-cyclohexane]-1'-ylidene]propanal
PubChem CID: 76324835
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| Compound Synonyms | CHEMBL3109290 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 892.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2Z)-2-[(2S,2'R,4'S,4aS,7S,7aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-hydroxy-4-(hydroxymethyl)-2'-(3-hydroxypropyl)-4'-methylspiro[4a,5,6,7a-tetrahydro-2H-cyclopenta[b]pyran-7,3'-cyclohexane]-1'-ylidene]propanal |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Is Pains | False |
| Molecular Formula | C30H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UAIWZHQILBAHGX-YYNSMWCDSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 9.0 |
| Compound Name | (2Z)-2-[(2S,2'R,4'S,4aS,7S,7aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-hydroxy-4-(hydroxymethyl)-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 | 486.335 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.436996600000001 |
| Inchi | InChI=1S/C30H46O5/c1-20(2)8-6-9-21(3)16-24-17-23(19-33)26-12-14-30(28(26)35-24)27(10-7-15-31)25(22(4)18-32)11-13-29(30,5)34/h8,16-18,24,26-28,31,33-34H,6-7,9-15,19H2,1-5H3/b21-16+,25-22-/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)/C)C |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Tectorum (Plant) Rel Props:Source_db:cmaup_ingredients