2-[(1S,2S,3R,6S,8R,9R,10R,11R,12S,13R)-8-acetyl-11,12-dihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-13-methoxycarbonyl-9-methyl-4-oxo-14-oxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid
PubChem CID: 44567027
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| Compound Synonyms | CHEMBL507914 |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2-[(1S,2S,3R,6S,8R,9R,10R,11R,12S,13R)-8-acetyl-11,12-dihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-13-methoxycarbonyl-9-methyl-4-oxo-14-oxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C28H38O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JKTQWIYXHCFKIE-NCKLOMOMSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.636 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.307 |
| Compound Name | 2-[(1S,2S,3R,6S,8R,9R,10R,11R,12S,13R)-8-acetyl-11,12-dihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-13-methoxycarbonyl-9-methyl-4-oxo-14-oxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 566.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.658120000000001 |
| Inchi | InChI=1S/C28H38O12/c1-12(25(3,4)37)7-18(33)40-20-16(30)9-14-8-15(13(2)29)26(5,10-17(31)32)21-19(34)23(35)28(24(36)38-6)22(20)27(14,21)11-39-28/h7,14-15,19-23,34-35,37H,8-11H2,1-6H3,(H,31,32)/b12-7+/t14-,15-,19+,20-,21+,22+,23-,26-,27+,28+/m0/s1 |
| Smiles | C/C(=C\C(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@]2([C@H]([C@@H]([C@@H]3[C@@]([C@@H](C[C@H]4CC1=O)C(=O)C)(C)CC(=O)O)O)O)C(=O)OC)/C(C)(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Antidysenterica (Plant) Rel Props:Source_db:cmaup_ingredients