3-[[(2R,3S,4S,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
PubChem CID: 132576321
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| Compound Synonyms | CHEMBL4207472 |
|---|---|
| Topological Polar Surface Area | 342.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 72.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1930.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | 3-[[(2R,3S,4S,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C51H84O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VOINPVINZHREBB-HXSDXVBYSA-N |
| Fcsp3 | 0.9215686274509804 |
| Logs | -2.913 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.812 |
| Compound Name | 3-[[(2R,3S,4S,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1032.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1032.55 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1033.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.002614400000006 |
| Inchi | InChI=1S/C51H84O21/c1-22(2)11-10-14-51(9,72-45-41(65)38(62)35(59)27(20-52)69-45)24-12-16-49(7)33(24)25(53)17-29-48(6)15-13-30(54)47(4,5)43(48)26(19-50(29,49)8)68-46-42(71-44-40(64)37(61)34(58)23(3)67-44)39(63)36(60)28(70-46)21-66-32(57)18-31(55)56/h11,23-30,33-46,52-54,58-65H,10,12-21H2,1-9H3,(H,55,56)/t23-,24-,25+,26-,27+,28+,29+,30-,33-,34-,35+,36+,37+,38-,39-,40+,41+,42+,43-,44-,45-,46+,48+,49+,50+,51-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)COC(=O)CC(=O)O)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients