(2S)-2-[2-[[(8R,10R,12R,13S,14R,17R)-3,12-dihydroxy-17-[(2S)-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]oxyoxane-3,4,5-triol
PubChem CID: 44144327
Connections displayed (default: 10).
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| Compound Synonyms | majonoside-R2, MLS002473051, HMS2205G21, SMR001397155 |
|---|---|
| Topological Polar Surface Area | 228.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S)-2-[2-[[(8R,10R,12R,13S,14R,17R)-3,12-dihydroxy-17-[(2S)-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]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C41H70O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UGMDQWNVJMIQKD-VNIQKPKMSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.895 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.317 |
| Compound Name | (2S)-2-[2-[[(8R,10R,12R,13S,14R,17R)-3,12-dihydroxy-17-[(2S)-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]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 786.477 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 786.477 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 787.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.164581400000002 |
| Inchi | InChI=1S/C41H70O14/c1-36(2)25(45)10-12-38(5)24-15-20(43)27-19(41(8)14-11-26(55-41)37(3,4)50)9-13-39(27,6)40(24,7)16-22(33(36)38)52-35-32(30(48)29(47)23(17-42)53-35)54-34-31(49)28(46)21(44)18-51-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20-,21?,22?,23?,24?,25?,26?,27-,28?,29?,30?,31?,32?,33?,34+,35?,38-,39-,40-,41+/m1/s1 |
| Smiles | C[C@]1(CCC(O1)C(C)(C)O)[C@@H]2CC[C@@]3([C@H]2[C@@H](CC4[C@]3(CC(C5[C@@]4(CCC(C5(C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O[C@H]7C(C(C(CO7)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