(2S,3R,4R,5S,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4R,6aR,6bS,8R,11R,14bS)-8-hydroxy-11-(2-hydroxyethyl)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 11968913
Connections displayed (default: 10).
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| Topological Polar Surface Area | 318.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1860.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (2S,3R,4R,5S,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4R,6aR,6bS,8R,11R,14bS)-8-hydroxy-11-(2-hydroxyethyl)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C49H80O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XOJTYQDLXGHZHE-FWMPYGQMSA-N |
| Fcsp3 | 0.9183673469387756 |
| Logs | -3.289 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.119 |
| Compound Name | (2S,3R,4R,5S,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4R,6aR,6bS,8R,11R,14bS)-8-hydroxy-11-(2-hydroxyethyl)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 972.529 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 972.529 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 973.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.779191999999998 |
| Inchi | InChI=1S/C49H80O19/c1-23-32(55)34(57)38(61)42(64-23)68-40-27(20-63-41-37(60)35(58)33(56)26(19-51)65-41)66-43(39(62)36(40)59)67-31-10-11-45(3)28(46(31,4)21-52)9-12-47(5)29(45)8-7-24-25-17-44(2,15-16-50)13-14-49(25,22-53)30(54)18-48(24,47)6/h7-8,23,26-43,50-62H,9-22H2,1-6H3/t23-,26+,27+,28?,29?,30+,31-,32+,33+,34+,35-,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49?/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@]4(C([C@]3(C)CO)CC[C@@]5(C4C=CC6=C7C[C@](CCC7([C@@H](C[C@]65C)O)CO)(C)CCO)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients