Longipedlactone N
PubChem CID: 44626552
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| Compound Synonyms | Longipedlactone N, ((1R,2R,4S,10S,11R,13S,14R,19R)-1-hydroxy-9,9,14-trimethyl-18-methylidene-17-((1R)-1-((2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-7-oxo-3,8-dioxapentacyclo(11.7.0.02,4.04,10.014,19)icosa-5,16-dien-11-yl) acetate, [(1R,2R,4S,10S,11R,13S,14R,19R)-1-hydroxy-9,9,14-trimethyl-18-methylidene-17-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icosa-5,16-dien-11-yl] acetate, CHEMBL1077067 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,4S,10S,11R,13S,14R,19R)-1-hydroxy-9,9,14-trimethyl-18-methylidene-17-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icosa-5,16-dien-11-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C32H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NUGUABFSSDNCNU-NDARPQDRSA-N |
| Fcsp3 | 0.65625 |
| Logs | -4.613 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.171 |
| Compound Name | Longipedlactone N |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 552.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.113016800000001 |
| Inchi | InChI=1S/C32H40O8/c1-16-8-9-22(38-27(16)35)18(3)20-10-12-30(7)21(17(20)2)15-31(36)24(30)14-23(37-19(4)33)26-29(5,6)39-25(34)11-13-32(26)28(31)40-32/h8,10-11,13,18,21-24,26,28,36H,2,9,12,14-15H2,1,3-7H3/t18-,21+,22-,23-,24+,26+,28-,30-,31-,32+/m1/s1 |
| Smiles | CC1=CC[C@@H](OC1=O)[C@H](C)C2=CC[C@]3([C@@H]4C[C@H]([C@@H]5[C@@]6(C=CC(=O)OC5(C)C)[C@@H]([C@]4(C[C@H]3C2=C)O)O6)OC(=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Ananosma (Plant) Rel Props:Source_db:cmaup_ingredients