Zizimauritic Acid B
PubChem CID: 71458402
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| Compound Synonyms | Zizimauritic Acid B, (3R,4R,5R,5'S,8R,9R,10S,13S,14S)-5'-methoxy-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,5'S,8R,9R,10S,13S,14S)-5'-methoxy-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, CHEMBL2151976 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 991.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3R,4R,5R,5'S,8R,9R,10S,13S,14S)-5'-methoxy-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 | 7.2 |
| Molecular Formula | C30H44O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JMGZXHNRNKFZJQ-HSBMRLKVSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.259 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.523 |
| Compound Name | Zizimauritic Acid B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.151497400000002 |
| Inchi | InChI=1S/C30H44O5/c1-18(2)16-20-19-8-9-22-27(5)13-12-26(3,4)21(27)10-11-28(22,6)30(19,24(31)32)15-14-29(20)17-23(34-7)35-25(29)33/h12-13,16,19-23H,8-11,14-15,17H2,1-7H3,(H,31,32)/t19-,20-,21+,22-,23+,27+,28-,29-,30-/m1/s1 |
| Smiles | CC(=C[C@@H]1[C@H]2CC[C@H]3[C@]([C@@]2(CC[C@@]14C[C@H](OC4=O)OC)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