(1R,2'S,5S,6R,7R)-5-[(S)-furan-3-yl(hydroxy)methyl]-5,7,11,11-tetramethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-carboxylic acid
PubChem CID: 11627622
Connections displayed (default: 10).
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| Topological Polar Surface Area | 136.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 993.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2'S,5S,6R,7R)-5-[(S)-furan-3-yl(hydroxy)methyl]-5,7,11,11-tetramethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C26H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JQTDUZWQZNXSOU-RWQHKGFASA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -4.293 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.672 |
| Compound Name | (1R,2'S,5S,6R,7R)-5-[(S)-furan-3-yl(hydroxy)methyl]-5,7,11,11-tetramethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 488.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4003188857142876 |
| Inchi | InChI=1S/C26H32O9/c1-22(2)15-9-16(27)24(4)14(25(15)12-33-18(28)10-17(25)34-22)5-7-23(3,19(29)13-6-8-32-11-13)26(24)20(35-26)21(30)31/h6,8,11,14-15,17,19-20,29H,5,7,9-10,12H2,1-4H3,(H,30,31)/t14?,15?,17?,19-,20+,23-,24-,25+,26+/m0/s1 |
| Smiles | C[C@]1(CCC2[C@]([C@@]13[C@H](O3)C(=O)O)(C(=O)CC4[C@@]25COC(=O)CC5OC4(C)C)C)[C@H](C6=COC=C6)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients