(2E,4E,7S)-7-hydroxy-4-methyl-8-[(2S,6S)-2-[(2S,3S,4S,6R,7S,8S,9S,10S,11S)-4,6,8,10-tetrahydroxy-2-methoxy-13-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,7,9,11-tetramethyltridecyl]-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoic acid
PubChem CID: 162905749
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2E,4E,7S)-7-hydroxy-4-methyl-8-[(2S,6S)-2-[(2S,3S,4S,6R,7S,8S,9S,10S,11S)-4,6,8,10-tetrahydroxy-2-methoxy-13-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,7,9,11-tetramethyltridecyl]-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C39H68O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CFSBHVAVGWXPTQ-MXVSDOGASA-N |
| Fcsp3 | 0.8205128205128205 |
| Logs | -3.334 |
| Rotatable Bond Count | 22.0 |
| Logd | 2.723 |
| Compound Name | (2E,4E,7S)-7-hydroxy-4-methyl-8-[(2S,6S)-2-[(2S,3S,4S,6R,7S,8S,9S,10S,11S)-4,6,8,10-tetrahydroxy-2-methoxy-13-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,7,9,11-tetramethyltridecyl]-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 712.476 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 712.476 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 712.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.939464400000004 |
| Inchi | InChI=1S/C39H68O11/c1-23(13-17-37(43)44)12-15-29(40)19-30-10-9-11-31(50-30)21-36(48-8)26(4)34(41)22-35(42)27(5)39(46)28(6)38(45)24(2)14-16-32-20-33(47-7)18-25(3)49-32/h9-10,12-13,17,24-36,38-42,45-46H,11,14-16,18-22H2,1-8H3,(H,43,44)/b17-13+,23-12+/t24-,25-,26-,27-,28-,29-,30+,31-,32-,33+,34-,35+,36-,38-,39-/m0/s1 |
| Smiles | C[C@H]1C[C@H](C[C@@H](O1)CC[C@H](C)[C@@H]([C@H](C)[C@H]([C@@H](C)[C@@H](C[C@@H]([C@H](C)[C@H](C[C@@H]2CC=C[C@@H](O2)C[C@H](C/C=C(\C)/C=C/C(=O)O)O)OC)O)O)O)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Scabrum (Plant) Rel Props:Source_db:cmaup_ingredients