[(2S,3R,4S,5R)-3-acetyloxy-5-hydroxy-2-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate
PubChem CID: 11968893
Connections displayed (default: 10).
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| Topological Polar Surface Area | 240.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3R,4S,5R)-3-acetyloxy-5-hydroxy-2-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C45H72O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXHCYYSIAXMSPA-IWDHDKPASA-N |
| Fcsp3 | 0.9555555555555556 |
| Logs | -3.495 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.852 |
| Compound Name | [(2S,3R,4S,5R)-3-acetyloxy-5-hydroxy-2-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 868.482 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 868.482 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 869.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.020441000000003 |
| Inchi | InChI=1S/C45H72O16/c1-21(47)56-33-24(50)19-55-38(34(33)57-22(2)48)60-28-11-13-45-20-44(45)15-14-41(7)35(43(9)12-10-29(61-43)40(5,6)54)23(49)17-42(41,8)27(44)16-25(36(45)39(28,3)4)58-37-32(53)31(52)30(51)26(18-46)59-37/h23-38,46,49-54H,10-20H2,1-9H3/t23?,24-,25?,26-,27?,28?,29?,30-,31+,32-,33+,34-,35?,36?,37-,38+,41?,42?,43?,44?,45?/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H](CO[C@H]([C@@H]1OC(=O)C)OC2CCC34CC35CCC6(C(C(CC6(C5CC(C4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C8(CCC(O8)C(C)(C)O)C)C)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients