methyl (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: 11967032
Connections displayed (default: 10).
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| Topological Polar Surface Area | 164.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | methyl (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 | 5.3 |
| Molecular Formula | C40H70O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRFYUYVIJXVABS-YJMSTTENSA-N |
| Fcsp3 | 0.825 |
| Logs | -4.027 |
| Rotatable Bond Count | 23.0 |
| Logd | 3.496 |
| Compound Name | methyl (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 | 726.492 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 726.492 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 727.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.168331800000003 |
| Inchi | InChI=1S/C40H70O11/c1-24(14-18-38(44)49-9)13-16-30(41)20-31-11-10-12-32(51-31)22-37(48-8)27(4)35(42)23-36(43)28(5)40(46)29(6)39(45)25(2)15-17-33-21-34(47-7)19-26(3)50-33/h10-11,13-14,18,25-37,39-43,45-46H,12,15-17,19-23H2,1-9H3/b18-14+,24-13+/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36+,37-,39-,40-/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)OC)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