(2E)-2-[(2R,3R,3aR,5aR,9aS,9bS)-3-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-2-hydroxy-7-(1-methoxy-2-methyl-1-oxopropan-2-yl)-3a,5a,9b-trimethyl-5-oxo-1,2,3,4,9,9a-hexahydrocyclopenta[a]naphthalen-6-ylidene]acetic acid
PubChem CID: 145972335
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| Compound Synonyms | CHEMBL4215903 |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2E)-2-[(2R,3R,3aR,5aR,9aS,9bS)-3-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-2-hydroxy-7-(1-methoxy-2-methyl-1-oxopropan-2-yl)-3a,5a,9b-trimethyl-5-oxo-1,2,3,4,9,9a-hexahydrocyclopenta[a]naphthalen-6-ylidene]acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C33H46O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYMHMVNPOXDPNU-SJGRWLJJSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.577 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.133 |
| Compound Name | (2E)-2-[(2R,3R,3aR,5aR,9aS,9bS)-3-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-2-hydroxy-7-(1-methoxy-2-methyl-1-oxopropan-2-yl)-3a,5a,9b-trimethyl-5-oxo-1,2,3,4,9,9a-hexahydrocyclopenta[a]naphthalen-6-ylidene]acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 602.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.611570200000003 |
| Inchi | InChI=1S/C33H46O10/c1-18(34)43-28(2,3)14-13-23(36)33(9,41)26-21(35)16-30(6)22-12-11-19(29(4,5)27(40)42-10)20(15-25(38)39)32(22,8)24(37)17-31(26,30)7/h11,13-15,21-22,26,35,41H,12,16-17H2,1-10H3,(H,38,39)/b14-13+,20-15+/t21-,22+,26+,30+,31-,32+,33+/m1/s1 |
| Smiles | CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]\3([C@H]2CC=C(/C3=C\C(=O)O)C(C)(C)C(=O)OC)C)C)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrullus Colocynthis (Plant) Rel Props:Source_db:cmaup_ingredients