(2E)-2-[(1R,3S,5R,6S,10R)-1-ethoxy-6-hydroxy-3-[(1E,3E)-4-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-2-methylbuta-1,3-dienyl]-10-(3-hydroxypropyl)-6-methyl-2-oxaspiro[4.5]decan-9-ylidene]propanal
PubChem CID: 155528859
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| Compound Synonyms | CHEMBL4462102 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 965.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2E)-2-[(1R,3S,5R,6S,10R)-1-ethoxy-6-hydroxy-3-[(1E,3E)-4-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-2-methylbuta-1,3-dienyl]-10-(3-hydroxypropyl)-6-methyl-2-oxaspiro[4.5]decan-9-ylidene]propanal |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C32H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJSRPPAZOIYRDQ-ATMRWLBWSA-N |
| Fcsp3 | 0.71875 |
| Logs | -4.693 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.159 |
| Compound Name | (2E)-2-[(1R,3S,5R,6S,10R)-1-ethoxy-6-hydroxy-3-[(1E,3E)-4-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-2-methylbuta-1,3-dienyl]-10-(3-hydroxypropyl)-6-methyl-2-oxaspiro[4.5]decan-9-ylidene]propanal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 530.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.085125200000003 |
| Inchi | InChI=1S/C32H50O6/c1-8-37-29-32(28(10-9-17-33)26(23(5)20-34)14-16-31(32,7)36)19-24(38-29)18-22(4)11-12-27-25(21(2)3)13-15-30(27,6)35/h11-12,18,20,24-25,27-29,33,35-36H,2,8-10,13-17,19H2,1,3-7H3/b12-11+,22-18+,26-23+/t24-,25-,27-,28-,29-,30-,31+,32+/m1/s1 |
| Smiles | CCO[C@H]1[C@]2(C[C@H](O1)/C=C(\C)/C=C/[C@@H]3[C@H](CC[C@@]3(C)O)C(=C)C)[C@@H](/C(=C(\C)/C=O)/CC[C@]2(C)O)CCCO |
| 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