[(3S,10S,13R,17R)-17-(5-ethyl-6-methylhept-6-en-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID: 5319653
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 855.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3S,10S,13R,17R)-17-(5-ethyl-6-methylhept-6-en-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 10.6 |
| Molecular Formula | C33H54O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YXSNMSCMEXMDCO-HBHZWYRRSA-N |
| Fcsp3 | 0.8484848484848485 |
| Logs | -7.275 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.788 |
| Compound Name | [(3S,10S,13R,17R)-17-(5-ethyl-6-methylhept-6-en-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.412 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.412 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 482.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.964416600000002 |
| Inchi | InChI=1S/C33H54O2/c1-10-25(21(2)3)12-11-22(4)26-15-19-33(9)29-14-13-27-23(5)30(35-24(6)34)17-18-31(27,7)28(29)16-20-32(26,33)8/h14,22-23,25-28,30H,2,10-13,15-20H2,1,3-9H3/t22?,23?,25?,26-,27?,28?,30+,31+,32-,33?/m1/s1 |
| Smiles | CCC(CCC(C)[C@H]1CCC2([C@@]1(CCC3C2=CCC4[C@@]3(CC[C@@H](C4C)OC(=O)C)C)C)C)C(=C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients