(1R,2R,2'S,5S,10R,13S)-5-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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: 56840940
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| Compound Synonyms | 123564-61-4 |
|---|---|
| Topological Polar Surface Area | 215.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2R,2'S,5S,10R,13S)-5-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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 | -0.6 |
| Molecular Formula | C32H42O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYIKIBQJAJRKQM-MCMAXYIRSA-N |
| Fcsp3 | 0.78125 |
| Logs | -3.405 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.012 |
| Compound Name | (1R,2R,2'S,5S,10R,13S)-5-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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 | 650.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.257 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 650.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.174313582608696 |
| Inchi | InChI=1S/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/t15-,16+,17+,19+,21-,22+,23-,24+,25-,27+,29+,30?,31-,32?/m1/s1 |
| Smiles | C[C@]1(CC[C@@H]2[C@@]34COC(=O)C[C@@H]3OC([C@@H]4CC(=O)C2(C15[C@H](O5)C(=O)O)C)(C)C)[C@H](C6=COC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients