(5aS,5bR,7aR,8S,11aS,11bS,13S,13aS,13bR)-8-ethyl-13-hydroxy-5b,8,11a,13a-tetramethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydrocyclopenta[a]chrysen-3-one
PubChem CID: 162916619
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 794.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (5aS,5bR,7aR,8S,11aS,11bS,13S,13aS,13bR)-8-ethyl-13-hydroxy-5b,8,11a,13a-tetramethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydrocyclopenta[a]chrysen-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 7.2 |
| Molecular Formula | C27H40O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FSTDPDXSZVDLBN-AEYJSPJCSA-N |
| Fcsp3 | 0.8148148148148148 |
| Logs | -5.441 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.274 |
| Compound Name | (5aS,5bR,7aR,8S,11aS,11bS,13S,13aS,13bR)-8-ethyl-13-hydroxy-5b,8,11a,13a-tetramethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydrocyclopenta[a]chrysen-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.303 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 396.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.743813 |
| Inchi | InChI=1S/C27H40O2/c1-6-24(2)13-7-14-25(3)20(24)12-15-26(4)21-11-8-17-18(9-10-19(17)28)27(21,5)23(29)16-22(25)26/h8-10,18,20-23,29H,6-7,11-16H2,1-5H3/t18-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 |
| Smiles | CC[C@]1(CCC[C@]2([C@@H]1CC[C@@]3([C@H]2C[C@@H]([C@]4([C@H]3CC=C5[C@@H]4C=CC5=O)C)O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bombax Ceiba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Monachosorum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Salvia Karabachensis (Plant) Rel Props:Source_db:cmaup_ingredients