(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-(acetyloxy)-2-((acetyloxy)methyl)-10-hydroxy-9,13,17-trimethyl-7-(4-methyl-2-oxopent-3-en-1-yl)-6-oxo-5-oxapentacyclo(10.8.0.0^(2,9).0^(4,8).0^(13,18))icos-1(20)-ene-17-carboxylate
PubChem CID: 10819005
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| Compound Synonyms | CHEMBL449122, (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-(acetyloxy)-2-[(acetyloxy)methyl]-10-hydroxy-9,13,17-trimethyl-7-(4-methyl-2-oxopent-3-en-1-yl)-6-oxo-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-1(20)-ene-17-carboxylate, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (2S,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-9,13,17-trimethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-1(20)-ene-17-carboxylate, (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-(acetyloxy)-2-((acetyloxy)methyl)-10-hydroxy-9,13,17-trimethyl-7-(4-methyl-2-oxopent-3-en-1-yl)-6-oxo-5-oxapentacyclo(10.8.0.0^(2,9).0^(4,8).0^(13,18))icos-1(20)-ene-17-carboxylate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-9,13,17-trimethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylate, BDBM50269529, AKOS040763071, 215160-96-6, 3??,30-Diacetoxy-12??-hydroxy-23-oxoeupha-7,24-dien-21,16??-olid-28-oic acid 28-O-??-D-glucopyranosyl ester |
|---|---|
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-9,13,17-trimethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylate |
| Prediction Hob | 0.0 |
| Target Id | NPT670 |
| Xlogp | 1.5 |
| Molecular Formula | C40H56O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CNBPSPDNZJNBAZ-RWOCPONYSA-N |
| Fcsp3 | 0.775 |
| Logs | -3.65 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.344 |
| Compound Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-(acetyloxy)-2-((acetyloxy)methyl)-10-hydroxy-9,13,17-trimethyl-7-(4-methyl-2-oxopent-3-en-1-yl)-6-oxo-5-oxapentacyclo(10.8.0.0^(2,9).0^(4,8).0^(13,18))icos-1(20)-ene-17-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 776.362 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 776.362 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 776.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.790712600000002 |
| Inchi | InChI=1S/C40H56O15/c1-18(2)12-21(44)13-22-30-25(53-34(22)49)15-40(17-51-19(3)42)23-8-9-27-37(5,24(23)14-28(45)39(30,40)7)11-10-29(52-20(4)43)38(27,6)36(50)55-35-33(48)32(47)31(46)26(16-41)54-35/h8,12,22,24-33,35,41,45-48H,9-11,13-17H2,1-7H3/t22-,24+,25+,26-,27-,28+,29-,30-,31-,32+,33-,35+,37-,38+,39+,40+/m1/s1 |
| Smiles | CC(=CC(=O)C[C@@H]1[C@@H]2[C@H](C[C@]3([C@]2([C@H](C[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@H]([C@@]5(C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC(=O)C)C)O)C)COC(=O)C)OC1=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients