Nephelioside Iv
PubChem CID: 21575018
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| Compound Synonyms | nephelioside IV, (2S,3R,4S,5S,6R)-2-((2R,3R,4S,5R,6R)-2-(((3S,4aR,6R,6aR,6bR,8aS,12aS,14aR,14bS)-8a-(hydroxymethyl)-6-methoxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-5-hydroxy-6-(hydroxymethyl)-4-((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6R,6aR,6bR,8aS,12aS,14aR,14bS)-8a-(hydroxymethyl)-6-methoxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, CHEMBL448391, 656253-25-7 |
|---|---|
| Topological Polar Surface Area | 267.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1710.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6R,6aR,6bR,8aS,12aS,14aR,14bS)-8a-(hydroxymethyl)-6-methoxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C48H80O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSMYLMVERYGQNX-VVDIZRGUSA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -3.572 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.763 |
| Compound Name | Nephelioside Iv |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 928.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 928.54 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 929.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.225936200000006 |
| Inchi | InChI=1S/C48H80O17/c1-43(2)13-15-48(22-51)16-14-46(6)23(24(48)18-43)9-10-28-45(5)12-11-30(44(3,4)29(45)17-31(59-8)47(28,46)7)63-42-39(65-41-37(58)35(56)33(54)26(19-49)61-41)38(34(55)27(20-50)62-42)64-40-36(57)32(53)25(52)21-60-40/h9,24-42,49-58H,10-22H2,1-8H3/t24-,25-,26+,27+,28+,29-,30-,31+,32-,33+,34+,35-,36+,37+,38-,39+,40-,41-,42-,45+,46+,47-,48+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1C[C@H]([C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)OC)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nephelium Maingayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all