(4S,5R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID: 162865326
Connections displayed (default: 10).
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| Topological Polar Surface Area | 0.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4S,5R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene |
| Prediction Hob | 1.0 |
| Xlogp | 10.0 |
| Molecular Formula | C29H48 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFAORUFDEOMGAB-JREOFADTSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -7.235 |
| Rotatable Bond Count | 5.0 |
| Logd | 6.858 |
| Compound Name | (4S,5R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.376 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 396.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.2884586 |
| Inchi | InChI=1S/C29H48/c1-19(2)20(3)10-11-22(5)25-14-15-26-23-12-13-24-21(4)9-8-17-28(24,6)27(23)16-18-29(25,26)7/h19,21-22,24-26H,3,8-18H2,1-2,4-7H3/t21-,22+,24+,25+,26-,28-,29+/m0/s1 |
| Smiles | C[C@H]1CCC[C@]2([C@@H]1CCC3=C2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleostephus Myconis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients