Polianthoside E
PubChem CID: 11434838
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| Compound Synonyms | POLIANTHOSIDE E, CHEMBL526485, 655233-69-5 |
|---|---|
| Topological Polar Surface Area | 521.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Heavy Atom Count | 94.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 40.0 |
| Iupac Name | (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-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one |
| Prediction Hob | 0.0 |
| Xlogp | -6.1 |
| Molecular Formula | C61H100O33 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IKHQZZXKLQHTRB-XALNJSHHSA-N |
| Fcsp3 | 0.9836065573770492 |
| Logs | -2.317 |
| Rotatable Bond Count | 20.0 |
| Logd | -0.38 |
| Compound Name | Polianthoside E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1360.61 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1360.61 |
| Hydrogen Bond Acceptor Count | 33.0 |
| Molecular Weight | 1361.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 40.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0864156000000085 |
| Inchi | InChI=1S/C61H100O33/c1-21(18-82-53-46(78)42(74)39(71)31(14-62)86-53)7-10-61(81)22(2)36-30(94-61)12-27-25-6-5-23-11-24(8-9-59(23,3)26(25)13-35(68)60(27,36)4)85-56-47(79)43(75)49(34(17-65)89-56)90-58-52(51(41(73)33(16-64)88-58)92-55-45(77)38(70)29(67)20-84-55)93-57-48(80)50(40(72)32(15-63)87-57)91-54-44(76)37(69)28(66)19-83-54/h21-34,36-58,62-67,69-81H,5-20H2,1-4H3/t21-,22+,23+,24+,25-,26+,27+,28-,29-,30+,31-,32-,33-,34-,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(C(=O)C[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