(6R)-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-14,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one
PubChem CID: 46848676
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| Compound Synonyms | CHEMBL1163555 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (6R)-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-14,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C36H60O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AGMJUPUULBHOMX-ISCWGGDJSA-N |
| Fcsp3 | 0.9722222222222222 |
| Logs | -3.767 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.801 |
| Compound Name | (6R)-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-14,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.424 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.424 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 636.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.812075400000003 |
| Inchi | InChI=1S/C36H60O9/c1-18(2)20(38)9-8-19(3)27-21(39)14-33(6)24-11-10-23-32(4,5)26(45-31-30(43)29(42)28(41)22(16-37)44-31)12-13-35(23)17-36(24,35)15-25(40)34(27,33)7/h18-19,21-31,37,39-43H,8-17H2,1-7H3/t19-,21+,22-,23+,24+,25+,26+,27+,28-,29+,30-,31+,33+,34-,35-,36+/m1/s1 |
| Smiles | C[C@H](CCC(=O)C(C)C)[C@H]1[C@H](C[C@@]2([C@@]1([C@H](C[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curculigo Orchioides (Plant) Rel Props:Source_db:cmaup_ingredients