2-[(1R,9S,10S,12R,13R,14R,16R)-13-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-1,12-dihydroxy-10,14,16-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadeca-4,6-dien-6-yl]-2-methylpropanoic acid
PubChem CID: 145974121
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| Compound Synonyms | CHEMBL4214417, BDBM50459269 |
|---|---|
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 2-[(1R,9S,10S,12R,13R,14R,16R)-13-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-1,12-dihydroxy-10,14,16-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadeca-4,6-dien-6-yl]-2-methylpropanoic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT204 |
| Xlogp | 2.7 |
| Molecular Formula | C32H44O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYBQPMPMHPWQPE-SKULXOHFSA-N |
| Fcsp3 | 0.6875 |
| Logs | -4.138 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.087 |
| Compound Name | 2-[(1R,9S,10S,12R,13R,14R,16R)-13-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-1,12-dihydroxy-10,14,16-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadeca-4,6-dien-6-yl]-2-methylpropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.293 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 588.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.650302800000004 |
| Inchi | InChI=1S/C32H44O10/c1-17(33)41-26(2,3)13-12-22(35)31(9,39)24-20(34)15-28(6)21-11-10-18(27(4,5)25(37)38)19-14-23(36)42-32(40,30(19,21)8)16-29(24,28)7/h10,12-14,20-21,24,34,39-40H,11,15-16H2,1-9H3,(H,37,38)/b13-12+/t20-,21+,24+,28+,29-,30+,31+,32-/m1/s1 |
| Smiles | CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(C[C@@]3([C@@]4([C@H]2CC=C(C4=CC(=O)O3)C(C)(C)C(=O)O)C)O)C)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrullus Colocynthis (Plant) Rel Props:Source_db:cmaup_ingredients