(2R,6R)-6-[(4S,5R,7S,10S,13R,14S,17R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
PubChem CID: 163018369
Connections displayed (default: 10).
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| Topological Polar Surface Area | 91.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 946.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,6R)-6-[(4S,5R,7S,10S,13R,14S,17R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C29H42O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TWISSXUWVGIUBP-LAWFFTIVSA-N |
| Fcsp3 | 0.7586206896551724 |
| Logs | -4.181 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.523 |
| Compound Name | (2R,6R)-6-[(4S,5R,7S,10S,13R,14S,17R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 470.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.455330000000002 |
| Inchi | InChI=1S/C29H42O5/c1-15(17(3)27(33)34)7-8-16(2)19-9-10-20-25-23(31)13-21-18(4)22(30)11-12-28(21,5)26(25)24(32)14-29(19,20)6/h16-21,23,31H,1,7-14H2,2-6H3,(H,33,34)/t16-,17-,18+,19-,20-,21-,23+,28+,29-/m1/s1 |
| Smiles | C[C@H]1[C@H]2C[C@@H](C3=C([C@]2(CCC1=O)C)C(=O)C[C@]4([C@@H]3CC[C@@H]4[C@H](C)CCC(=C)[C@@H](C)C(=O)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Colubrina Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mosla Scabra (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Orthosiphon Wulfenioides (Plant) Rel Props:Source_db:cmaup_ingredients