Quinquenoside V
PubChem CID: 101945297
Connections displayed (default: 10).
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| Compound Synonyms | Quinquenoside V, 208764-55-0, DTXSID401316931 |
|---|---|
| Topological Polar Surface Area | 456.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 88.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 35.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(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]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C60H102O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VDBDEBBSMOPOQM-JKQFXBOZSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -2.346 |
| Rotatable Bond Count | 19.0 |
| Logd | 1.5 |
| Compound Name | Quinquenoside V |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1270.66 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1270.66 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1271.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.290877600000009 |
| Inchi | InChI=1S/C60H102O28/c1-24(2)10-9-14-60(8,88-54-47(77)42(72)39(69)31(84-54)23-79-51-48(78)44(74)49(30(22-64)83-51)86-52-45(75)40(70)36(66)27(19-61)80-52)25-11-16-59(7)35(25)26(65)18-33-57(5)15-13-34(56(3,4)32(57)12-17-58(33,59)6)85-55-50(43(73)38(68)29(21-63)82-55)87-53-46(76)41(71)37(67)28(20-62)81-53/h10,25-55,61-78H,9,11-23H2,1-8H3/t25-,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+,53-,54-,55-,57-,58+,59+,60-/m0/s1 |
| Smiles | CC(=CCC[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[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)C |
| Nring | 9.0 |
| 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 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