(2S,3R,4S,5S,6R)-2-[(2S,3S,4R,5R,6S)-2-[[(3S,6S,8R,10R,12R,14R)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-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-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 44202884
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| Compound Synonyms | MLS002473050, HMS2205I07, SMR001397154 |
|---|---|
| Topological Polar Surface Area | 248.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3S,4R,5R,6S)-2-[[(3S,6S,8R,10R,12R,14R)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-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-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C42H72O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVWNWTCNFUZDDJ-VNFGCBIASA-N |
| Fcsp3 | 1.0 |
| Logs | -3.648 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.51 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2S,3S,4R,5R,6S)-2-[[(3S,6S,8R,10R,12R,14R)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-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-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 816.487 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 816.487 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 817.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.240642600000003 |
| Inchi | InChI=1S/C42H72O15/c1-37(2)25(46)10-12-39(5)24-15-20(45)27-19(42(8)14-11-26(57-42)38(3,4)52)9-13-40(27,6)41(24,7)16-21(34(37)39)53-36-33(31(50)29(48)23(18-44)55-36)56-35-32(51)30(49)28(47)22(17-43)54-35/h19-36,43-52H,9-18H2,1-8H3/t19?,20-,21+,22-,23+,24?,25+,26+,27?,28-,29+,30+,31-,32-,33+,34?,35+,36+,39-,40-,41-,42+/m1/s1 |
| Smiles | C[C@]1(CC[C@H](O1)C(C)(C)O)C2CC[C@@]3(C2[C@@H](CC4[C@]3(C[C@@H](C5[C@@]4(CC[C@@H](C5(C)C)O)C)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients