Prugosene B2
PubChem CID: 139587618
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| Compound Synonyms | Prugosene B2, methyl (2S)-2-[(2R,3R,4S)-3-[(1E,3E,5E,7E,9E)-10-[(2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-3,4-dimethyl-5-oxooxolan-2-yl]propanoate, methyl (2S)-2-((2R,3R,4S)-3-((1E,3E,5E,7E,9E)-10-((2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)undeca-1,3,5,7,9-pentaenyl)-3,4-dimethyl-5-oxooxolan-2-yl)propanoate, CHEBI:221695 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 968.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (2S)-2-[(2R,3R,4S)-3-[(1E,3E,5E,7E,9E)-10-[(2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-3,4-dimethyl-5-oxooxolan-2-yl]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C29H40O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OSMGLBXNQSXIGQ-RKRQUAHGSA-N |
| Fcsp3 | 0.5172413793103449 |
| Logs | -4.309 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.291 |
| Compound Name | Prugosene B2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 484.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 5.0 |
| Esol | -5.6086246000000015 |
| Inchi | InChI=1S/C29H40O6/c1-19(24-20(2)18-29(7,32)23(5)34-24)16-14-12-10-9-11-13-15-17-28(6)22(4)27(31)35-25(28)21(3)26(30)33-8/h9-18,21-25,32H,1-8H3/b10-9+,13-11+,14-12+,17-15+,19-16+/t21-,22+,23-,24+,25+,28+,29-/m0/s1 |
| Smiles | C[C@@H]1C(=O)O[C@@H]([C@]1(C)/C=C/C=C/C=C/C=C/C=C(\C)/[C@@H]2C(=C[C@]([C@@H](O2)C)(C)O)C)[C@H](C)C(=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 5.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyrtomium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Haplophyllum Tuberculatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Kyllinga Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients