(6R)-6-[(3S,4S,5S,9S,10S,13R,14R,17R)-3-hydroxy-4,10,13,14-tetramethyl-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one
PubChem CID: 162915392
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (6R)-6-[(3S,4S,5S,9S,10S,13R,14R,17R)-3-hydroxy-4,10,13,14-tetramethyl-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 7.4 |
| Molecular Formula | C29H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXHHHBICYOMCON-HELIWFEESA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -6.085 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.51 |
| Compound Name | (6R)-6-[(3S,4S,5S,9S,10S,13R,14R,17R)-3-hydroxy-4,10,13,14-tetramethyl-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 428.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.811046200000002 |
| Inchi | InChI=1S/C29H48O2/c1-18(2)25(30)11-8-19(3)21-12-16-29(7)24-10-9-22-20(4)26(31)14-15-27(22,5)23(24)13-17-28(21,29)6/h10,18-23,26,31H,8-9,11-17H2,1-7H3/t19-,20+,21-,22+,23-,26+,27+,28-,29+/m1/s1 |
| Smiles | C[C@@H]1[C@H](CC[C@]2([C@H]1CC=C3[C@H]2CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=O)C(C)C)C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Caudatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bryum Rutilans (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hedysarum Multijugum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Phlomis Regelii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients