(1S,2S,6S,7S,9R,11S,13R,14S,16S,17R)-14,16-dihydroxy-4-methoxy-2,6,14,17-tetramethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,15-dione
PubChem CID: 155539652
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| Compound Synonyms | CHEMBL4515774 |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1S,2S,6S,7S,9R,11S,13R,14S,16S,17R)-14,16-dihydroxy-4-methoxy-2,6,14,17-tetramethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,15-dione |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C27H40O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCCHFXOVDGPLLX-VIFQSXCTSA-N |
| Fcsp3 | 0.8518518518518519 |
| Logs | -2.852 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.053 |
| Compound Name | (1S,2S,6S,7S,9R,11S,13R,14S,16S,17R)-14,16-dihydroxy-4-methoxy-2,6,14,17-tetramethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,15-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 556.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6930510000000014 |
| Inchi | InChI=1S/C27H40O12/c1-10-6-12(36-5)22(33)25(2)11(10)7-15-26(3)14(27(4,35)23(34)20(32)21(25)26)8-16(38-15)39-24-19(31)18(30)17(29)13(9-28)37-24/h6,10-11,13-21,24,28-32,35H,7-9H2,1-5H3/t10-,11+,13-,14-,15-,16+,17-,18+,19-,20+,21-,24+,25+,26-,27+/m1/s1 |
| Smiles | C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H](C(=O)[C@@]([C@@H]4C[C@@H](O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)O)O)C)C)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients