7-Isovaleroylcycloseverinolide
PubChem CID: 21592268
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| Compound Synonyms | 7-Isovaleroylcycloseverinolide, [(1S,2R,5S,6S,9S,11R,12S,13S,14R,15R)-6-(Furan-3-yl)-14-hydroxy-5,12,16,16-tetramethyl-8,21-dioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate |
|---|---|
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2R,5S,6S,9S,11R,12S,13S,14R,15R)-6-(furan-3-yl)-14-hydroxy-5,12,16,16-tetramethyl-8,21-dioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C31H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UXWZSYLQGDNSBZ-MYMANPLPSA-N |
| Fcsp3 | 0.7096774193548387 |
| Logs | -5.588 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.899 |
| Compound Name | 7-Isovaleroylcycloseverinolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 554.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.855643200000003 |
| Inchi | InChI=1S/C31H38O9/c1-16(2)13-20(33)38-23-21(34)30-19(32)8-11-29(30,15-37-26(30,3)4)18-7-10-27(5)22(17-9-12-36-14-17)39-25(35)24-31(27,40-24)28(18,23)6/h8-9,11-12,14,16,18,21-24,34H,7,10,13,15H2,1-6H3/t18-,21-,22-,23+,24+,27-,28-,29-,30-,31+/m0/s1 |
| Smiles | CC(C)CC(=O)O[C@@H]1[C@@H]([C@]23C(=O)C=C[C@]2(COC3(C)C)[C@@H]4[C@@]1([C@]56[C@H](O5)C(=O)O[C@H]([C@@]6(CC4)C)C7=COC=C7)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients