(1S,5aS,5bR,7aR,9S,11aR,11bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,5,6,7,7a,9,10,11,11b,12-dodecahydrocyclopenta[a]chrysen-4-one
PubChem CID: 101021049
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 875.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,5aS,5bR,7aR,9S,11aR,11bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,5,6,7,7a,9,10,11,11b,12-dodecahydrocyclopenta[a]chrysen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C29H44O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLTLHPPOKSEAFC-AQWYDMDASA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -5.166 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.85 |
| Compound Name | (1S,5aS,5bR,7aR,9S,11aR,11bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,5,6,7,7a,9,10,11,11b,12-dodecahydrocyclopenta[a]chrysen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.334 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 424.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.501947800000001 |
| Inchi | InChI=1S/C29H44O2/c1-17(2)18-8-9-19-21(30)16-29(7)20(25(18)19)10-11-23-27(5)14-13-24(31)26(3,4)22(27)12-15-28(23,29)6/h10,17-18,22-24,31H,8-9,11-16H2,1-7H3/t18-,22-,23+,24-,27-,28+,29+/m0/s1 |
| Smiles | CC(C)[C@@H]1CCC2=C1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2=O)C)C)(C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Koelpinia Linearis (Plant) Rel Props:Source_db:cmaup_ingredients