3-O-cis-p-coumaroyltormentic acid
PubChem CID: 14335956
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| Compound Synonyms | 3-O-cis-p-coumaroyltormentic acid, (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, 121072-40-0, CHEMBL589463, DA-49621, HY-125532, CS-0092127 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Is Pains | False |
| Molecular Formula | C39H54O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BZORLJPADUHVJE-AHJFQOKESA-N |
| Fcsp3 | 0.6923076923076923 |
| Rotatable Bond Count | 5.0 |
| Compound Name | 3-O-cis-p-coumaroyltormentic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.387 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 634.387 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 634.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.110166939130437 |
| Inchi | InChI=1S/C39H54O7/c1-23-16-19-39(33(43)44)21-20-36(5)26(31(39)38(23,7)45)13-14-29-35(4)22-27(41)32(34(2,3)28(35)17-18-37(29,36)6)46-30(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,23,27-29,31-32,40-41,45H,14,16-22H2,1-7H3,(H,43,44)/b15-10-/t23-,27-,28+,29-,31-,32+,35+,36-,37-,38-,39+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)OC(=O)/C=C\C6=CC=C(C=C6)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Echinochloa Crus-Galli (Plant) Rel Props:Source_db:cmaup_ingredients