[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5S)-3-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1S,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: 637055
Connections displayed (default: 10).
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| Topological Polar Surface Area | 308.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1970.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5S)-3-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1S,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 | 1.1 |
| Molecular Formula | C46H74O20S |
| Prediction Swissadme | 0.0 |
| Inchi Key | SKFWOYHZBNAJGA-CBXKDPAWSA-N |
| Fcsp3 | 0.9565217391304348 |
| Logs | -2.185 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.278 |
| Compound Name | [(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5S)-3-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1S,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 | 978.449 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 978.449 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 979.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.877699000000005 |
| Inchi | InChI=1S/C46H74O20S/c1-21(2)14-22-16-59-46-19-45(20-60-46)23(37(46)44(22,7)54)8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,45)6)64-40-36(66-38-33(52)30(49)25(15-47)62-38)35(24(48)17-58-40)65-39-34(53)32(51)31(50)26(63-39)18-61-67(55,56)57/h14,22-40,47-54H,8-13,15-20H2,1-7H3,(H,55,56,57)/t22-,23+,24+,25+,26-,27+,28-,29+,30-,31+,32+,33+,34-,35+,36-,37+,38+,39-,40-,42+,43-,44+,45+,46-/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](CO7)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 Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients