Caseamembrin M
PubChem CID: 6326338
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| Compound Synonyms | CASEAMEMBRIN M, [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-butanoyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate, ((1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-butanoyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo(d)(2)benzofuran-5-yl) 2-methylbutanoate, (1R,3S,5S,6AR,7S,8S,10R,10ar)-1,3-bis(acetyloxy)-10-(butanoyloxy)-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6ah,7H,8H,9H,10H-naphtho(4,4a-c)furan-5-yl (2S)-2-methylbutanoic acid, (1R,3S,5S,6AR,7S,8S,10R,10ar)-1,3-bis(acetyloxy)-10-(butanoyloxy)-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6ah,7H,8H,9H,10H-naphtho[4,4a-c]furan-5-yl (2S)-2-methylbutanoic acid, CHEMBL445213, 870538-04-8 |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-butanoyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C33H48O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AELPJSZDZHHLQC-JUVNTAARSA-N |
| Fcsp3 | 0.696969696969697 |
| Logs | -4.86 |
| Rotatable Bond Count | 16.0 |
| Logd | 3.452 |
| Compound Name | Caseamembrin M |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.33 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 588.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.6866756 |
| Inchi | InChI=1S/C33H48O9/c1-10-13-28(36)41-27-16-21(6)32(9,15-14-19(4)11-2)26-18-24(40-29(37)20(5)12-3)17-25-30(38-22(7)34)42-31(33(25,26)27)39-23(8)35/h11,17,20-21,24,26-27,30-31H,2,4,10,12-16,18H2,1,3,5-9H3/t20?,21-,24+,26+,27+,30+,31-,32-,33-/m0/s1 |
| Smiles | CCCC(=O)O[C@@H]1C[C@@H]([C@]([C@@H]2[C@]13[C@H](O[C@H](C3=C[C@H](C2)OC(=O)C(C)CC)OC(=O)C)OC(=O)C)(C)CCC(=C)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