Longipedlactone A
PubChem CID: 11605382
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| Compound Synonyms | Longipedlactone A, 900783-82-6, LongipedlactoneA, (1S,9R,12S,13R,18R)-1-hydroxy-8,8,13-trimethyl-17-methylidene-16-((1R)-1-((2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-7-oxatetracyclo(10.7.0.03,9.013,18)nonadeca-2,4,15-trien-6-one, (1S,9R,12S,13R,18R)-1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4,15-trien-6-one, CHEMBL1086794 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,9R,12S,13R,18R)-1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4,15-trien-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C30H38O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HPMBMZUDXWXFOU-QSISBBOKSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.775 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.717 |
| Compound Name | Longipedlactone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 478.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.390799800000002 |
| Inchi | InChI=1S/C30H38O5/c1-17-7-10-24(34-27(17)32)19(3)21-13-14-29(6)23(18(21)2)16-30(33)15-20-8-12-26(31)35-28(4,5)22(20)9-11-25(29)30/h7-8,12-13,15,19,22-25,33H,2,9-11,14,16H2,1,3-6H3/t19-,22-,23+,24-,25+,29-,30-/m1/s1 |
| Smiles | CC1=CC[C@@H](OC1=O)[C@H](C)C2=CC[C@]3([C@@H]4CC[C@@H]5C(=C[C@]4(C[C@H]3C2=C)O)C=CC(=O)OC5(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Ananosma (Plant) Rel Props:Source_db:cmaup_ingredients