[2-hydroxy-2-methyl-1-[(1S,6R,7R,8R,12R,14R,18S,20S)-6,8,14,19,19-pentamethyl-13-oxo-11,23-dioxahexacyclo[18.2.1.01,18.03,15.06,14.07,12]tricos-3(15)-en-10-yl]propyl] acetate
PubChem CID: 101596791
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [2-hydroxy-2-methyl-1-[(1S,6R,7R,8R,12R,14R,18S,20S)-6,8,14,19,19-pentamethyl-13-oxo-11,23-dioxahexacyclo[18.2.1.01,18.03,15.06,14.07,12]tricos-3(15)-en-10-yl]propyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C32H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OIEMVDHLEKUVRF-OBBIKUBESA-N |
| Fcsp3 | 0.875 |
| Logs | -4.497 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.343 |
| Compound Name | [2-hydroxy-2-methyl-1-[(1S,6R,7R,8R,12R,14R,18S,20S)-6,8,14,19,19-pentamethyl-13-oxo-11,23-dioxahexacyclo[18.2.1.01,18.03,15.06,14.07,12]tricos-3(15)-en-10-yl]propyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 528.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.695426000000002 |
| Inchi | InChI=1S/C32H48O6/c1-17-15-21(27(29(5,6)35)36-18(2)33)37-25-24(17)30(7)13-11-19-16-32-14-12-23(38-32)28(3,4)22(32)10-9-20(19)31(30,8)26(25)34/h17,21-25,27,35H,9-16H2,1-8H3/t17-,21?,22+,23+,24+,25-,27?,30-,31-,32+/m1/s1 |
| Smiles | C[C@@H]1CC(O[C@@H]2[C@H]1[C@]3(CCC4=C([C@@]3(C2=O)C)CC[C@@H]5[C@@]6(C4)CC[C@@H](C5(C)C)O6)C)C(C(C)(C)O)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients