[(2R,3S,4R,5R,6R)-6-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID: 100956035
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| Topological Polar Surface Area | 234.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | [(2R,3S,4R,5R,6R)-6-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C44H72O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MCUPNVMJFFKKSS-BFKFFAPHSA-N |
| Fcsp3 | 0.9772727272727272 |
| Logs | -3.695 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.899 |
| Compound Name | [(2R,3S,4R,5R,6R)-6-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 840.487 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 840.487 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 841.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.544079000000001 |
| Inchi | InChI=1S/C44H72O15/c1-20-28(48)29(49)31(51)36(55-20)58-33-24(18-54-21(2)45)56-37(32(52)30(33)50)57-26-11-13-44-19-43(44)15-14-40(7)35(42(9)12-10-27(59-42)39(5,6)53)23(47)17-41(40,8)25(43)16-22(46)34(44)38(26,3)4/h20,22-37,46-53H,10-19H2,1-9H3/t20-,22-,23-,24+,25-,26-,27-,28-,29+,30+,31+,32+,33+,34-,35-,36-,37-,40+,41-,42+,43-,44+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]45C[C@]46CC[C@@]7([C@H]([C@H](C[C@]7([C@@H]6C[C@@H]([C@H]5C3(C)C)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C)COC(=O)C)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Demissum (Plant) Rel Props:Source_db:cmaup_ingredients