[(5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-5-methoxy-2-methyloxolan-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: 145976918
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| Compound Synonyms | CHEMBL4206896 |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 823.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-5-methoxy-2-methyloxolan-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 | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C30H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BYMADSPPEQHDHO-NOXKQQIISA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -5.707 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.204 |
| Compound Name | [(5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-5-methoxy-2-methyloxolan-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 | 474.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 474.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.4585012000000015 |
| Inchi | InChI=1S/C30H50O4/c1-19(31)33-24-13-15-27(4)22(26(24,2)3)12-17-29(6)23(27)10-9-20-21(11-16-28(20,29)5)30(7)18-14-25(32-8)34-30/h20-25H,9-18H2,1-8H3/t20-,21+,22+,23-,24?,25?,27+,28-,29-,30+/m1/s1 |
| Smiles | CC(=O)OC1CC[C@@]2([C@H]3CC[C@@H]4[C@H](CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)[C@@]5(CCC(O5)OC)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients