(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)-2-[(10R,16S,18R)-16-hydroxy-6,6,10,16-tetramethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 44152167
Connections displayed (default: 10).
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| Topological Polar Surface Area | 287.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)-2-[(10R,16S,18R)-16-hydroxy-6,6,10,16-tetramethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C46H74O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FNFMDSDIYCZTRU-HSWAIPKDSA-N |
| Fcsp3 | 0.9565217391304348 |
| Logs | -3.434 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.755 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)-2-[(10R,16S,18R)-16-hydroxy-6,6,10,16-tetramethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 914.488 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 914.488 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 915.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.7825960000000025 |
| Inchi | InChI=1S/C46H74O18/c1-20(2)13-21-14-43(6,57)37-24-8-7-22-23(44(24)18-45(37,62-21)58-19-44)9-10-28-41(3,4)29(11-12-42(22,28)5)46(64-40-36(56)33(53)30(50)25(15-47)60-40)38(34(54)32(52)27(17-49)63-46)61-39-35(55)31(51)26(16-48)59-39/h13,21-40,47-57H,7-12,14-19H2,1-6H3/t21-,22?,23?,24?,25+,26-,27+,28?,29?,30+,31-,32+,33-,34-,35+,36+,37?,38+,39-,40-,42+,43-,44?,45?,46+/m0/s1 |
| Smiles | CC(=C[C@H]1C[C@](C2C3CCC4C(C35CC2(O1)OC5)CCC6[C@@]4(CCC(C6(C)C)[C@]7([C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)(C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bacopa Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients