Caseamembrins N
PubChem CID: 5326357
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| Compound Synonyms | Caseamembrins N, CASEAMEMBRIN N, [(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1,3,9-triacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate, CHEMBL464950, InChI=1/C30H42O10/c1-9-11-24(34)39-21-14-22-27(37-19(6)32)40-28(38-20(7)33)30(22)23(15-21)29(8,13-12-16(3)10-2)17(4)25(26(30)35)36-18(5)31/h10,14,17,21,23,25-28,35H,2-3,9,11-13,15H2,1,4-8H3/t17-,21+,23+,25+,26+,27+,28?,29-,30-/m0/s |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1,3,9-triacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C30H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GFJLYOYUCCNCHS-PDUGWLJNSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.344 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.591 |
| Compound Name | Caseamembrins N |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 562.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.163867200000001 |
| Inchi | InChI=1S/C30H42O10/c1-9-11-24(34)39-21-14-22-27(37-19(6)32)40-28(38-20(7)33)30(22)23(15-21)29(8,13-12-16(3)10-2)17(4)25(26(30)35)36-18(5)31/h10,14,17,21,23,25-28,35H,2-3,9,11-13,15H2,1,4-8H3/t17-,21+,23+,25+,26+,27+,28-,29-,30-/m0/s1 |
| Smiles | CCCC(=O)O[C@H]1C[C@@H]2[C@@]([C@H]([C@H]([C@H]([C@@]23[C@H](O[C@H](C3=C1)OC(=O)C)OC(=O)C)O)OC(=O)C)C)(C)CCC(=C)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Casearia Membranacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all