(2R,6R)-6-[(4S,5S,7S,10S,13R,14S,17R)-7,14-dihydroxy-4,10,13-trimethyl-3,11-dioxo-1,2,4,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
PubChem CID: 163021614
Connections displayed (default: 10).
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 995.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,6R)-6-[(4S,5S,7S,10S,13R,14S,17R)-7,14-dihydroxy-4,10,13-trimethyl-3,11-dioxo-1,2,4,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C29H42O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FPSUTNLGRMMQOR-LSMYXWCSSA-N |
| Fcsp3 | 0.7586206896551724 |
| Logs | -3.816 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.26 |
| Compound Name | (2R,6R)-6-[(4S,5S,7S,10S,13R,14S,17R)-7,14-dihydroxy-4,10,13-trimethyl-3,11-dioxo-1,2,4,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.641023800000002 |
| Inchi | InChI=1S/C29H42O6/c1-15(17(3)26(33)34)7-8-16(2)19-9-12-29(35)25-22(31)13-20-18(4)21(30)10-11-27(20,5)24(25)23(32)14-28(19,29)6/h16-20,22,31,35H,1,7-14H2,2-6H3,(H,33,34)/t16-,17-,18+,19-,20+,22+,27+,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@]3(CC[C@@H]4[C@H](C)CCC(=C)[C@@H](C)C(=O)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