Caseamemebrol B
PubChem CID: 11284033
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| Compound Synonyms | caseamemebrol B, CHEBI:65587, (1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-bis(acetyloxy)-10-hydroxy-7-[(2S)-2-hydroxy-3-methylidenepent-4-en-1-yl]-7,8-dimethyl-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl 2-methylbutanoate, (2R,5R,6R,8S,9S,10R,12S,18S,19R)-18,19-diacetoxy-18,19-epoxy-6-hydroxy-2-(2-methylbutanoyloxy)-cleroda-12-hydroxy-3,13(16),14-triene, [(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7-[(2S)-2-hydroxy-3-methylidenepent-4-enyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate, ((1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7-((2S)-2-hydroxy-3-methylidenepent-4-enyl)-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo(d)(2)benzofuran-5-yl) 2-methylbutanoate, (1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-bis(acetyloxy)-10-hydroxy-7-((2S)-2-hydroxy-3-methylidenepent-4-en-1-yl)-7,8-dimethyl-3,5,6,6a,7,8,9,10-octahydronaphtho(1,8a-c)furan-5-yl 2-methylbutanoate, Q27134045 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7-[(2S)-2-hydroxy-3-methylidenepent-4-enyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C29H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FVXRSGIAXHNGNZ-DHKDGQATSA-N |
| Fcsp3 | 0.6896551724137931 |
| Logs | -4.061 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.617 |
| Compound Name | Caseamemebrol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 534.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.914305200000003 |
| Inchi | InChI=1S/C29H42O9/c1-9-15(3)22(32)14-28(8)17(5)11-24(33)29-21(26(35-18(6)30)38-27(29)36-19(7)31)12-20(13-23(28)29)37-25(34)16(4)10-2/h9,12,16-17,20,22-24,26-27,32-33H,1,3,10-11,13-14H2,2,4-8H3/t16?,17-,20-,22-,23+,24+,26+,27-,28-,29-/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@@H]1C[C@@H]2[C@@]([C@H](C[C@H]([C@@]23[C@H](O[C@H](C3=C1)OC(=O)C)OC(=O)C)O)C)(C)C[C@@H](C(=C)C=C)O |
| 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