[(3S,5R,8R,9R,10R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID: 145978751
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| Compound Synonyms | CHEMBL4205011 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 855.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,5R,8R,9R,10R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 9.1 |
| Molecular Formula | C32H54O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QSUGODIDPUGIFV-KRCSCIKVSA-N |
| Fcsp3 | 0.90625 |
| Logs | -3.519 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.544 |
| Compound Name | [(3S,5R,8R,9R,10R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.407 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.407 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 486.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.2076422 |
| Inchi | InChI=1S/C32H54O3/c1-21(2)11-10-17-32(9,34)24-14-19-30(7)23(24)12-13-26-29(6)18-16-27(35-22(3)33)28(4,5)25(29)15-20-31(26,30)8/h11,23-27,34H,10,12-20H2,1-9H3/t23?,24-,25-,26+,27-,29-,30+,31+,32-/m0/s1 |
| Smiles | CC(=CCC[C@@](C)([C@H]1CC[C@@]2(C1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients