Polianthoside C
PubChem CID: 11343874
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| Compound Synonyms | POLIANTHOSIDE C, CHEMBL507534, 126618-28-8 |
|---|---|
| Topological Polar Surface Area | 434.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 85.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 37.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C57H94O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YDSTYXYWSNXCIJ-QIJGKAMASA-N |
| Fcsp3 | 1.0 |
| Logs | -2.473 |
| Rotatable Bond Count | 15.0 |
| Logd | 0.601 |
| Compound Name | Polianthoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1226.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1226.59 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1227.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 37.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1806762000000095 |
| Inchi | InChI=1S/C57H94O28/c1-21-7-12-57(74-20-21)22(2)34-28(85-57)14-27-25-6-5-23-13-24(8-10-55(23,3)26(25)9-11-56(27,34)4)75-50-44(72)41(69)46(33(19-62)80-50)81-54-49(48(38(66)32(18-61)79-54)83-52-43(71)40(68)36(64)30(16-59)77-52)84-53-45(73)47(37(65)31(17-60)78-53)82-51-42(70)39(67)35(63)29(15-58)76-51/h21-54,58-73H,5-20H2,1-4H3/t21-,22+,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-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1 |
| 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