[(1S,3aR,5aS,7aR,9S,11aR,11bR,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
PubChem CID: 162975981
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 883.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,3aR,5aS,7aR,9S,11aR,11bR,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 9.6 |
| Molecular Formula | C32H52O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YRPZEELVGGPGGI-NCVCLENPSA-N |
| Fcsp3 | 0.90625 |
| Logs | -7.31 |
| Rotatable Bond Count | 3.0 |
| Logd | 6.105 |
| Compound Name | [(1S,3aR,5aS,7aR,9S,11aR,11bR,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.583749200000002 |
| Inchi | InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)24-10-11-25-28(4,5)26(34-21(3)33)14-16-30(25,7)23(24)13-17-32(31,9)27(22)29/h10,20,22-23,25-27H,11-19H2,1-9H3/t22-,23-,25-,26-,27+,29+,30+,31+,32-/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@]2([C@@H]1[C@@]3(CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)[C@]3(CC2)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Caprinus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Elephantopus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Staphylea Bumalda (Plant) Rel Props:Source_db:cmaup_ingredients