(2S,3R,4S,5R)-2-[[(1R,9S,12R,14S,17R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
PubChem CID: 6324926
Connections displayed (default: 10).
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| Topological Polar Surface Area | 138.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[[(1R,9S,12R,14S,17R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C34H54O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRUZGQBMCJGMTQ-XCZDXBMQSA-N |
| Fcsp3 | 1.0 |
| Logs | 0.429 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.761 |
| Compound Name | (2S,3R,4S,5R)-2-[[(1R,9S,12R,14S,17R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.377 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 606.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.457941400000003 |
| Inchi | InChI=1S/C34H54O9/c1-28(2)19-9-10-21-31(6)27(38)34-20(8-7-18(42-34)25(43-34)29(3,4)39)30(31,5)13-14-33(21)16-32(19,33)12-11-22(28)41-26-24(37)23(36)17(35)15-40-26/h17-27,35-39H,7-16H2,1-6H3/t17-,18?,19?,20?,21?,22+,23+,24-,25+,26+,27?,30-,31?,32-,33+,34-/m1/s1 |
| Smiles | C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C(C5CCC4C1(C([C@]67C2CCC(O6)[C@H](O7)C(C)(C)O)O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients