Nephelioside Vi
PubChem CID: 21575020
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| Compound Synonyms | Nephelioside VI, (2S,3R,4S,5S,6R)-2-((2R,3R,4S,5R,6R)-2-(((3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-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,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-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, CHEMBL475194, 656253-27-9 |
|---|---|
| Topological Polar Surface Area | 258.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| 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,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-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 | 2.9 |
| Molecular Formula | C47H78O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DCXLHBGAGGUFMT-IVMZQGOASA-N |
| Fcsp3 | 0.9574468085106383 |
| Logs | -3.712 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.423 |
| Compound Name | Nephelioside Vi |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 898.529 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 898.529 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 899.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.719875000000005 |
| Inchi | InChI=1S/C47H78O16/c1-42(2)15-16-44(5)23(17-42)22-9-10-28-45(6)13-12-30(43(3,4)27(45)11-14-46(28,7)47(22,8)18-29(44)51)61-41-38(63-40-36(57)34(55)32(53)25(19-48)59-40)37(33(54)26(20-49)60-41)62-39-35(56)31(52)24(50)21-58-39/h9,23-41,48-57H,10-21H2,1-8H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,33+,34-,35+,36+,37-,38+,39-,40-,41-,44-,45-,46+,47+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C)O)C)C)(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