(3I(2),12I(2))-20-[(6-O-I(2)-D-Glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-24-hydroperoxy-12-hydroxydammar-25-en-3-yl 2-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranoside
PubChem CID: 101704408
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| Compound Synonyms | DTXSID401100572, (3I(2),12I(2))-20-[(6-O-I(2)-D-Glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-24-hydroperoxy-12-hydroxydammar-25-en-3-yl 2-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranoside, 193895-49-7 |
|---|---|
| Topological Polar Surface Area | 407.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 79.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroperoxy-6-methylhept-6-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C54H92O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDMBPUARLSVEAE-ASFYBPFHSA-N |
| Fcsp3 | 0.9629629629629628 |
| Logs | -2.46 |
| Rotatable Bond Count | 18.0 |
| Logd | 1.553 |
| Compound Name | (3I(2),12I(2))-20-[(6-O-I(2)-D-Glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-24-hydroperoxy-12-hydroxydammar-25-en-3-yl 2-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1140.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1140.59 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1141.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.305991000000006 |
| Inchi | InChI=1S/C54H92O25/c1-22(2)25(79-70)10-16-54(8,78-48-44(69)40(65)37(62)29(75-48)21-71-46-42(67)38(63)34(59)26(18-55)72-46)23-9-14-53(7)33(23)24(58)17-31-51(5)13-12-32(50(3,4)30(51)11-15-52(31,53)6)76-49-45(41(66)36(61)28(20-57)74-49)77-47-43(68)39(64)35(60)27(19-56)73-47/h23-49,55-70H,1,9-21H2,2-8H3/t23-,24+,25?,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1 |
| Smiles | CC(=C)C(CC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[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@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)OO |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients