[(4S,5R,6R,16S,17S,18S)-4,5,16,17-tetrahydroxy-6,14,18-trimethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 2-hydroxy-2-methylbutanoate
PubChem CID: 15063
Connections displayed (default: 10).
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| Topological Polar Surface Area | 163.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | LZKVXMYVBSNXER-DCNWDFLTSA-N |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Compound Name | [(4S,5R,6R,16S,17S,18S)-4,5,16,17-tetrahydroxy-6,14,18-trimethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 2-hydroxy-2-methylbutanoate |
| Exact Mass | 496.231 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 496.231 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 981.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 496.5 |
| Database Name | npass_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(4S,5R,6R,16S,17S,18S)-4,5,16,17-tetrahydroxy-6,14,18-trimethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 2-hydroxy-2-methylbutanoate |
| Total Atom Stereocenter Count | 13.0 |
| Nih Violation | False |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C25H36O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,11-18,20,26-28,31-32H,6,8-9H2,1-5H3/t11-,12?,13+,14?,15?,16?,17-,18-,20?,22?,23-,24?,25-/m1/s1 |
| Smiles | CCC(C)(C(=O)OC1C2[C@H]([C@H]([C@@]3(C4C2(CO3)C(CC5[C@@]4([C@@H]([C@H](C=C5C)O)O)C)OC1=O)O)O)C)O |
| Xlogp | -0.2 |
| Is Pains | False |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C25H36O10 |
- 1. Outgoing r'ship
FOUND_INto/from Ailanthus Altissima (Plant) Rel Props:Source_db:npass_chem_all