[(1S,4S,5R,8R,10S,11S,13R,14R,17S,18S,19S)-11-hydroxy-4,5,9,9,13-pentamethyl-22-oxo-19-propan-2-yl-23-oxahexacyclo[15.4.2.01,18.04,17.05,14.08,13]tricosan-10-yl] acetate
PubChem CID: 14378069
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,4S,5R,8R,10S,11S,13R,14R,17S,18S,19S)-11-hydroxy-4,5,9,9,13-pentamethyl-22-oxo-19-propan-2-yl-23-oxahexacyclo[15.4.2.01,18.04,17.05,14.08,13]tricosan-10-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C32H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZCGRGCEHDOVRJ-RBZXONTESA-N |
| Fcsp3 | 0.9375 |
| Logs | -5.503 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.844 |
| Compound Name | [(1S,4S,5R,8R,10S,11S,13R,14R,17S,18S,19S)-11-hydroxy-4,5,9,9,13-pentamethyl-22-oxo-19-propan-2-yl-23-oxahexacyclo[15.4.2.01,18.04,17.05,14.08,13]tricosan-10-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 514.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.274931400000001 |
| Inchi | InChI=1S/C32H50O5/c1-18(2)20-9-13-31-16-15-30(8)29(7)12-10-22-27(4,5)25(36-19(3)33)21(34)17-28(22,6)23(29)11-14-32(30,24(20)31)37-26(31)35/h18,20-25,34H,9-17H2,1-8H3/t20-,21-,22-,23+,24-,25+,28-,29+,30-,31-,32-/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@@]23[C@H]1[C@]4(CC[C@H]5[C@]([C@@]4(CC2)C)(CC[C@@H]6[C@@]5(C[C@@H]([C@H](C6(C)C)OC(=O)C)O)C)C)OC3=O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cornus Capitata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Violacea (Plant) Rel Props:Source_db:cmaup_ingredients