[(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
PubChem CID: 14167349
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 897.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 9.3 |
| Molecular Formula | C32H52O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WJAMMBNSMBBWAB-GFZIPNKDSA-N |
| Fcsp3 | 0.90625 |
| Logs | -5.962 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.44 |
| Compound Name | [(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 468.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.401049200000001 |
| Inchi | InChI=1S/C32H52O2/c1-20(2)22-10-13-26-30(22,7)18-19-31(8)24-11-12-25-28(4,5)27(34-21(3)33)15-16-29(25,6)23(24)14-17-32(26,31)9/h20,22,25-27H,10-19H2,1-9H3/t22-,25+,26-,27+,29-,30-,31-,32+/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ceriops Tagal (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Equisetum Arvense (Plant) Rel Props:Source_db:cmaup_ingredients