(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-7-hydroxy-17-[(E,2R)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 11158610
Connections displayed (default: 10).
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| Topological Polar Surface Area | 208.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-7-hydroxy-17-[(E,2R)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C43H74O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NINZYYYNNDXPFU-HSYDKDJRSA-N |
| Fcsp3 | 0.9534883720930232 |
| Logs | -4.103 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.919 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-7-hydroxy-17-[(E,2R)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 798.513 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 798.513 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 799.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.282422400000005 |
| Inchi | InChI=1S/C43H74O13/c1-22-30(46)32(48)34(50)36(53-22)56-35-33(49)31(47)25(21-44)54-37(35)55-29-15-18-40(6)26-13-12-23-24(42(8,51)17-11-16-38(2,3)52-10)14-19-41(23,7)43(26,9)28(45)20-27(40)39(29,4)5/h11,16,22-37,44-51H,12-15,17-21H2,1-10H3/b16-11+/t22-,23+,24-,25+,26+,27-,28-,29-,30-,31+,32+,33-,34+,35+,36-,37-,40+,41+,42+,43-/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]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5([C@H](C[C@H]4C3(C)C)O)C)C)[C@@](C)(C/C=C/C(C)(C)OC)O)C)CO)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arisaema Erubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sapindus Mukorossi (Plant) Rel Props:Source_db:cmaup_ingredients