[(3S,5R,8R,9R,10R,14R,17S)-17-[(E,2S)-2-hydroxy-6-methoxy-6-methylhept-4-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: 145975967
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| Compound Synonyms | CHEMBL4207848 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 906.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,5R,8R,9R,10R,14R,17S)-17-[(E,2S)-2-hydroxy-6-methoxy-6-methylhept-4-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 | 0.0 |
| Xlogp | 8.0 |
| Molecular Formula | C33H56O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILRCQBFUZVFJQU-DVJGJYNXSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -4.397 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.183 |
| Compound Name | [(3S,5R,8R,9R,10R,14R,17S)-17-[(E,2S)-2-hydroxy-6-methoxy-6-methylhept-4-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 | 516.418 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.418 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 516.799 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.628503400000001 |
| Inchi | InChI=1S/C33H56O4/c1-22(34)37-27-16-19-30(6)25(29(27,4)5)15-21-32(8)26(30)13-12-23-24(14-20-31(23,32)7)33(9,35)18-11-17-28(2,3)36-10/h11,17,23-27,35H,12-16,18-21H2,1-10H3/b17-11+/t23?,24-,25-,26+,27-,30-,31+,32+,33-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@H]3CCC4[C@H](CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)[C@](C)(C/C=C/C(C)(C)OC)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients