(2S,3S,5R)-2-[(2R,4S,5R)-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-ethyl-10,13-dimethyl-16-[(5R)-5-methyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-1-en-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 52931424
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| Compound Synonyms | 3-O-(Glcb1-3(Rhaa1-2)Glcb)-26-O-(Glcb)-(25R)-furosta-5,20(22)-dien-3beta,26-diol, 26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamnopyranosyl(1-2)-[beta-D-glucopyranosyl(1-3)]-beta-D-glucopyranoside, LMST01070007 |
|---|---|
| Topological Polar Surface Area | 346.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 74.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1880.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2S,3S,5R)-2-[(2R,4S,5R)-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-ethyl-10,13-dimethyl-16-[(5R)-5-methyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-1-en-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C52H86O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NRLDFEXARSJLFF-DHCZVXRMSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -2.916 |
| Rotatable Bond Count | 18.0 |
| Logd | 2.217 |
| Compound Name | (2S,3S,5R)-2-[(2R,4S,5R)-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-ethyl-10,13-dimethyl-16-[(5R)-5-methyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-1-en-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1062.56 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1062.56 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1063.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.552775600000002 |
| Inchi | InChI=1S/C52H86O22/c1-7-28-31(67-23(3)9-8-22(2)21-66-47-42(63)40(61)36(57)32(18-53)70-47)17-30-27-11-10-25-16-26(12-14-51(25,5)29(27)13-15-52(28,30)6)69-50-46(74-48-43(64)39(60)35(56)24(4)68-48)45(38(59)34(20-55)72-50)73-49-44(65)41(62)37(58)33(19-54)71-49/h10,22,24,26-50,53-65H,3,7-9,11-21H2,1-2,4-6H3/t22-,24?,26+,27-,28+,29+,30+,31+,32?,33?,34?,35+,36-,37-,38-,39?,40+,41+,42?,43+,44?,45+,46?,47-,48+,49+,50-,51+,52-/m1/s1 |
| Smiles | CC[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O[C@H]6C([C@H]([C@@H](C(O6)CO)O)O)O)O[C@H]7[C@H](C([C@H](C(O7)C)O)O)O)C)C)OC(=C)CC[C@@H](C)CO[C@H]8C([C@H]([C@@H](C(O8)CO)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Nipponica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Panthaica (Plant) Rel Props:Source_db:cmaup_ingredients