2,3-dimethyl-6-[(5S,10S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
PubChem CID: 5322050
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| Topological Polar Surface Area | 98.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 725.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2,3-dimethyl-6-[(5S,10S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Is Pains | False |
| Molecular Formula | C28H48O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KNFSIJCTWSWAOV-PCYUZXTRSA-N |
| Fcsp3 | 0.9642857142857144 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 2,3-dimethyl-6-[(5S,10S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.35 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 464.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 464.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.914359400000001 |
| Inchi | InChI=1S/C28H48O5/c1-15(17(3)26(32)33)6-7-16(2)20-8-9-21-25-22(14-24(31)28(20,21)5)27(4)11-10-19(29)12-18(27)13-23(25)30/h15-25,29-31H,6-14H2,1-5H3,(H,32,33)/t15?,16?,17?,18-,19?,20?,21?,22?,23?,24?,25?,27-,28+/m0/s1 |
| Smiles | CC(CCC(C)C(C)C(=O)O)C1CCC2[C@@]1(C(CC3C2C(C[C@H]4[C@@]3(CCC(C4)O)C)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients