19-Carboxylcalactinic acid methyl ester
PubChem CID: 11512592
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| Compound Synonyms | CHEMBL504615, 19-carboxylcalactinic acid methyl ester |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R,3R,5S,8R,9S,10R,13R,14S,17R)-2,14-dihydroxy-3-[(2S,3R,5R)-3-hydroxy-3-methoxycarbonyl-5-methyloxolan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Is Pains | False |
| Molecular Formula | C30H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UHSZFOAKRNIBED-PRCRPGCKSA-N |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 19-Carboxylcalactinic acid methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.273 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 578.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 578.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.604961000000004 |
| Inchi | InChI=1S/C30H42O11/c1-15-12-29(36,25(35)38-3)26(40-15)41-22-11-17-4-5-20-19(28(17,24(33)34)13-21(22)31)6-8-27(2)18(7-9-30(20,27)37)16-10-23(32)39-14-16/h10,15,17-22,26,31,36-37H,4-9,11-14H2,1-3H3,(H,33,34)/t15-,17+,18-,19+,20-,21-,22-,26+,27-,28-,29+,30+/m1/s1 |
| Smiles | C[C@@H]1C[C@@]([C@@H](O1)O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C(=O)O)CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)(C(=O)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Narcissiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asclepias Curassavica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hyperbaena Columbica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Viburnum Grandifolium (Plant) Rel Props:Source_db:cmaup_ingredients