Polianthoside F
PubChem CID: 11366877
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| Compound Synonyms | POLIANTHOSIDE F, CHEMBL508568, 655233-76-4 |
|---|---|
| Topological Polar Surface Area | 504.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Heavy Atom Count | 93.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 40.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -4.5 |
| Molecular Formula | C61H102O32 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NQXUZHURDPBNJB-RVJJLRCESA-N |
| Fcsp3 | 1.0 |
| Logs | -2.33 |
| Rotatable Bond Count | 20.0 |
| Logd | 0.133 |
| Compound Name | Polianthoside F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1346.64 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1346.64 |
| Hydrogen Bond Acceptor Count | 32.0 |
| Molecular Weight | 1347.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 40.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.045521000000008 |
| Inchi | InChI=1S/C61H102O32/c1-22(19-81-53-46(77)42(73)39(70)32(15-62)85-53)7-12-61(80)23(2)36-31(93-61)14-28-26-6-5-24-13-25(8-10-59(24,3)27(26)9-11-60(28,36)4)84-56-47(78)43(74)49(35(18-65)88-56)89-58-52(51(41(72)34(17-64)87-58)91-55-45(76)38(69)30(67)21-83-55)92-57-48(79)50(40(71)33(16-63)86-57)90-54-44(75)37(68)29(66)20-82-54/h22-58,62-80H,5-21H2,1-4H3/t22-,23+,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+,50+,51+,52-,53-,54+,55+,56-,57+,58+,59+,60+,61-/m1/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polianthes Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients