2-methyl-6-[(5S,10S)-3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
PubChem CID: 5322053
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| Topological Polar Surface Area | 98.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-methyl-6-[(5S,10S)-3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C26H44O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FFKCDLGZUKVOSI-DFWSKRRBSA-N |
| Fcsp3 | 0.9615384615384616 |
| Logs | -4.134 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.638 |
| Compound Name | 2-methyl-6-[(5S,10S)-3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 436.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.194024600000001 |
| Inchi | InChI=1S/C26H44O5/c1-14(5-4-6-15(2)25(30)31)18-7-8-19-23(18)22(29)13-20-24(19)21(28)12-16-11-17(27)9-10-26(16,20)3/h14-24,27-29H,4-13H2,1-3H3,(H,30,31)/t14?,15?,16-,17?,18?,19?,20?,21?,22?,23?,24?,26-/m0/s1 |
| Smiles | CC(CCCC(C)C(=O)O)C1CCC2C1C(CC3C2C(C[C@H]4[C@@]3(CCC(C4)O)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients