(3beta,12beta)-20-[(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-3-yl 2-O-[6-O-[(2E)-1-oxo-2-octen-1-yl]-beta-D-glucopyranosyl]-beta-D-glucopyranoside
PubChem CID: 101945295
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| Compound Synonyms | 208764-52-7, (3beta,12beta)-20-((6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy)-12-hydroxydammar-24-en-3-yl 2-O-(6-O-((2E)-1-oxo-2-octen-1-yl)-beta-D-glucopyranosyl)-beta-D-glucopyranoside, (3beta,12beta)-20-[(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-3-yl 2-O-[6-O-[(2E)-1-oxo-2-octen-1-yl]-beta-D-glucopyranosyl]-beta-D-glucopyranoside, DTXSID701099504, (3I(2),12I(2))-20-[(6-O-I(2)-D-Glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-3-yl 2-O-[6-O-[(2E)-1-oxo-2-octen-1-yl]-I(2)-D-glucopyranosyl]-I(2)-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 383.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 86.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-oct-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C62H104O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KRCPFRPUBYFDPP-OKBYIFLJSA-N |
| Fcsp3 | 0.9193548387096774 |
| Logs | -3.021 |
| Rotatable Bond Count | 23.0 |
| Logd | 3.674 |
| Compound Name | (3beta,12beta)-20-[(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-3-yl 2-O-[6-O-[(2E)-1-oxo-2-octen-1-yl]-beta-D-glucopyranosyl]-beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1232.69 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1232.69 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1233.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.966738000000002 |
| Inchi | InChI=1S/C62H104O24/c1-10-11-12-13-14-17-40(66)78-28-35-44(69)47(72)51(76)55(82-35)85-53-49(74)43(68)34(27-64)81-57(53)84-39-20-22-59(6)37(58(39,4)5)19-24-60(7)38(59)25-32(65)41-31(18-23-61(41,60)8)62(9,21-15-16-30(2)3)86-56-52(77)48(73)45(70)36(83-56)29-79-54-50(75)46(71)42(67)33(26-63)80-54/h14,16-17,31-39,41-57,63-65,67-77H,10-13,15,18-29H2,1-9H3/b17-14+/t31-,32+,33+,34+,35+,36+,37-,38+,39-,41-,42+,43+,44+,45+,46-,47-,48-,49-,50+,51+,52+,53+,54+,55-,56-,57-,59-,60+,61+,62-/m0/s1 |
| Smiles | CCCCC/C=C/C(=O)OC[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](C3(C)C)CC[C@@]5([C@@H]4C[C@H]([C@H]6[C@]5(CC[C@@H]6[C@](C)(CCC=C(C)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)C)O)C)C)CO)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Panax Pseudo (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Panax Pseudo-Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients