3-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-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-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-oxopropanoic acid
PubChem CID: 132576326
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| Compound Synonyms | CHEMBL4207697, BDBM50450904 |
|---|---|
| Topological Polar Surface Area | 342.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 72.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1920.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | 3-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-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-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-oxopropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C51H84O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMPUMLROAZFJLO-OLAZPVKVSA-N |
| Fcsp3 | 0.9215686274509804 |
| Logs | -2.747 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.775 |
| Compound Name | 3-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-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-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-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 | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.4658144000000055 |
| Inchi | InChI=1S/C51H84O21/c1-23(2)10-9-14-51(8,72-45-40(64)37(61)35(59)26(20-52)66-45)24-11-16-50(7)34(24)25(55)18-30-48(5)15-13-31(47(3,4)29(48)12-17-49(30,50)6)69-46-43(38(62)36(60)27(21-53)67-46)71-44-41(65)39(63)42(28(22-54)68-44)70-33(58)19-32(56)57/h10,24-31,34-46,52-55,59-65H,9,11-22H2,1-8H3,(H,56,57)/t24-,25+,26+,27+,28+,29-,30+,31-,34-,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45-,46-,48-,49+,50+,51-/m0/s1 |
| Smiles | CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)OC(=O)CC(=O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C |
| 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