3-O-protocatechuoyl ceanothic acid 2-methyl ester
PubChem CID: 132525294
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| Compound Synonyms | CHEMBL3921451, 3-O-protocatechuoyl ceanothic acid 2-methyl ester |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| 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,5S,8R,9R,10R,13R,14R,15R,16S,18R)-16-(3,4-dihydroxybenzoyl)oxy-15-methoxycarbonyl-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 8.9 |
| Molecular Formula | C38H52O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LHQDSEISPPGRMR-LJGZSNSNSA-N |
| Fcsp3 | 0.7105263157894737 |
| Logs | -3.697 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.153 |
| Compound Name | 3-O-protocatechuoyl ceanothic acid 2-methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.366 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 636.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.010942939130437 |
| Inchi | InChI=1S/C38H52O8/c1-20(2)22-13-16-38(33(43)44)18-17-35(5)23(28(22)38)10-12-27-36(35,6)15-14-26-34(3,4)30(29(32(42)45-8)37(26,27)7)46-31(41)21-9-11-24(39)25(40)19-21/h9,11,19,22-23,26-30,39-40H,1,10,12-18H2,2-8H3,(H,43,44)/t22-,23+,26-,27-,28+,29+,30-,35+,36+,37-,38-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@H]([C@@H](C5(C)C)OC(=O)C6=CC(=C(C=C6)O)O)C(=O)OC)C)C)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients