Zizimauritic Acid C
PubChem CID: 71460246
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| Compound Synonyms | Zizimauritic Acid C, (3R,4R,5R,8R,9R,10S,13S,14S)-5'-hydroxy-9,14,17,17-tetramethyl-4-(2-methylprop-1-enyl)-2'-oxospiro(1,2,4,5,6,7,8,11,12,13-decahydrocyclopenta(a)phenanthrene-3,3'-oxolane)-10-carboxylic acid, (3R,4R,5R,8R,9R,10S,13S,14S)-5'-hydroxy-9,14,17,17-tetramethyl-4-(2-methylprop-1-enyl)-2'-oxospiro[1,2,4,5,6,7,8,11,12,13-decahydrocyclopenta[a]phenanthrene-3,3'-oxolane]-10-carboxylic acid, CHEMBL2151977 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 975.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3R,4R,5R,8R,9R,10S,13S,14S)-5'-hydroxy-9,14,17,17-tetramethyl-4-(2-methylprop-1-enyl)-2'-oxospiro[1,2,4,5,6,7,8,11,12,13-decahydrocyclopenta[a]phenanthrene-3,3'-oxolane]-10-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C29H42O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HSWHHIVUFILTFY-NKMSWGSJSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -4.636 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.353 |
| Compound Name | Zizimauritic Acid C |
| 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 | -6.796630000000002 |
| Inchi | InChI=1S/C29H42O5/c1-17(2)15-19-18-7-8-21-26(5)12-11-25(3,4)20(26)9-10-27(21,6)29(18,23(31)32)14-13-28(19)16-22(30)34-24(28)33/h11-12,15,18-22,30H,7-10,13-14,16H2,1-6H3,(H,31,32)/t18-,19-,20+,21-,22?,26+,27-,28-,29-/m1/s1 |
| Smiles | CC(=C[C@@H]1[C@H]2CC[C@H]3[C@]([C@@]2(CC[C@@]14CC(OC4=O)O)C(=O)O)(CC[C@@H]5[C@@]3(C=CC5(C)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Mauritiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all