(5aS,5bR,7aS,11aS,11bR,13S,13aS,13bR)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydrocyclopenta[a]chrysen-3-one
PubChem CID: 42632550
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 775.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (5aS,5bR,7aS,11aS,11bR,13S,13aS,13bR)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydrocyclopenta[a]chrysen-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.6 |
| Molecular Formula | C26H38O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYYDEEUGLXOKML-ZWSLWUGUSA-N |
| Fcsp3 | 0.8076923076923077 |
| Logs | -5.697 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.463 |
| Compound Name | (5aS,5bR,7aS,11aS,11bR,13S,13aS,13bR)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydrocyclopenta[a]chrysen-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.287 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.287 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 382.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.382645600000001 |
| Inchi | InChI=1S/C26H38O2/c1-23(2)12-6-13-24(3)19(23)11-14-25(4)20-10-7-16-17(8-9-18(16)27)26(20,5)22(28)15-21(24)25/h7-9,17,19-22,28H,6,10-15H2,1-5H3/t17-,19-,20-,21+,22-,24-,25-,26+/m0/s1 |
| Smiles | C[C@]12CCCC([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