(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6,12-dihydroxy-4,4,6,8,10,14-hexamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101142619
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| Topological Polar Surface Area | 239.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6,12-dihydroxy-4,4,6,8,10,14-hexamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C43H74O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LFUJTPIMABONBF-OFHZBHPZSA-N |
| Fcsp3 | 0.9534883720930232 |
| Logs | -3.326 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.343 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6,12-dihydroxy-4,4,6,8,10,14-hexamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 814.508 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 814.508 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 815.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.028816200000005 |
| Inchi | InChI=1S/C43H74O14/c1-21(2)11-10-14-43(9,57-36-34(52)32(50)30(48)25(19-45)55-36)22-12-16-40(6)28(22)23(46)17-26-39(5)15-13-27(38(3,4)37(39)42(8,53)20-41(26,40)7)56-35-33(51)31(49)29(47)24(18-44)54-35/h11,22-37,44-53H,10,12-20H2,1-9H3/t22-,23+,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37-,39+,40+,41+,42-,43-/m0/s1 |
| Smiles | CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@]([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)(C)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients