ethyl (2E,4E,7S)-7-hydroxy-4-methyl-8-[(2S,6R)-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-dienoate
PubChem CID: 163081454
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| Topological Polar Surface Area | 164.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | ethyl (2E,4E,7S)-7-hydroxy-4-methyl-8-[(2S,6R)-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-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C41H72O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LNQBFWFTKHLZRK-AGRONUBYSA-N |
| Fcsp3 | 0.8292682926829268 |
| Logs | -4.21 |
| Rotatable Bond Count | 24.0 |
| Logd | 3.636 |
| Compound Name | ethyl (2E,4E,7S)-7-hydroxy-4-methyl-8-[(2S,6R)-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-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 740.507 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.507 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 741.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.416099200000003 |
| Inchi | InChI=1S/C41H72O11/c1-10-50-39(45)19-15-25(2)14-17-31(42)21-32-12-11-13-33(52-32)23-38(49-9)28(5)36(43)24-37(44)29(6)41(47)30(7)40(46)26(3)16-18-34-22-35(48-8)20-27(4)51-34/h11-12,14-15,19,26-38,40-44,46-47H,10,13,16-18,20-24H2,1-9H3/b19-15+,25-14+/t26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36-,37+,38-,40-,41-/m0/s1 |
| Smiles | CCOC(=O)/C=C/C(=C/C[C@@H](C[C@@H]1C=CC[C@H](O1)C[C@@H]([C@@H](C)[C@H](C[C@H]([C@H](C)[C@@H]([C@@H](C)[C@H]([C@@H](C)CC[C@H]2C[C@@H](C[C@@H](O2)C)OC)O)O)O)O)OC)O)/C |
| 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