[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(1R,2R,5R,7S,10R,11R,14S,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
PubChem CID: 44421669
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL390758 |
|---|---|
| Topological Polar Surface Area | 328.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2020.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(1R,2R,5R,7S,10R,11R,14S,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C47H76O21S |
| Prediction Swissadme | 0.0 |
| Inchi Key | VKLDPANNBYBEJT-QFAPHBMVSA-N |
| Fcsp3 | 0.9574468085106383 |
| Logs | -2.22 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.922 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(1R,2R,5R,7S,10R,11R,14S,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1008.46 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1008.46 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1009.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.953760200000005 |
| Inchi | InChI=1S/C47H76O21S/c1-21(2)14-22-17-60-47-19-46(20-61-47)23(38(47)45(22,7)56)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-44(28,46)6)66-41-37(68-39-34(54)30(50)24(15-48)63-39)36(32(52)25(16-49)64-41)67-40-35(55)33(53)31(51)26(65-40)18-62-69(57,58)59/h14,22-41,48-56H,8-13,15-20H2,1-7H3,(H,57,58,59)/t22-,23+,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35-,36+,37-,38+,39+,40+,41+,43+,44-,45+,46-,47-/m1/s1 |
| Smiles | CC(=C[C@@H]1CO[C@]23C[C@@]4(CO2)[C@H]([C@H]3[C@@]1(C)O)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)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]([C@H](O8)COS(=O)(=O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)C)C)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bacopa Monniera (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bacopa Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients