(2Z)-2-[(1R,3S,5R,6S,10R)-6-hydroxy-3-[(1E,3E)-4-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-2-methylbuta-1,3-dienyl]-10-(3-hydroxypropyl)-1-methoxy-6-methyl-2-oxaspiro[4.5]decan-9-ylidene]propanal
PubChem CID: 155535065
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| Compound Synonyms | CHEMBL4471608 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 949.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2Z)-2-[(1R,3S,5R,6S,10R)-6-hydroxy-3-[(1E,3E)-4-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-2-methylbuta-1,3-dienyl]-10-(3-hydroxypropyl)-1-methoxy-6-methyl-2-oxaspiro[4.5]decan-9-ylidene]propanal |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C31H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YQUJWWPTRQZRED-LUGSJVOQSA-N |
| Fcsp3 | 0.7096774193548387 |
| Logs | -4.562 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.897 |
| Compound Name | (2Z)-2-[(1R,3S,5R,6S,10R)-6-hydroxy-3-[(1E,3E)-4-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-2-methylbuta-1,3-dienyl]-10-(3-hydroxypropyl)-1-methoxy-6-methyl-2-oxaspiro[4.5]decan-9-ylidene]propanal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 516.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.831057800000002 |
| Inchi | InChI=1S/C31H48O6/c1-20(2)24-12-14-29(5,34)26(24)11-10-21(3)17-23-18-31(28(36-7)37-23)27(9-8-16-32)25(22(4)19-33)13-15-30(31,6)35/h10-11,17,19,23-24,26-28,32,34-35H,1,8-9,12-16,18H2,2-7H3/b11-10+,21-17+,25-22-/t23-,24+,26+,27-,28-,29+,30+,31+/m1/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]([C@H]1/C=C/C(=C/[C@@H]2C[C@]3([C@@H](/C(=C(/C)\C=O)/CC[C@]3(C)O)CCCO)[C@@H](O2)OC)/C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Domestica (Plant) Rel Props:Source_db:cmaup_ingredients