dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-acetyloxy-7-hydroxy-6-[(2S,4R,6R,9R,11S)-2-hydroxy-4-methoxy-11-methyl-7,10-dioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-14-(2-methylbutanoyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
PubChem CID: 54581351
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| Compound Synonyms | CHEMBL1774409 |
|---|---|
| Topological Polar Surface Area | 195.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-acetyloxy-7-hydroxy-6-[(2S,4R,6R,9R,11S)-2-hydroxy-4-methoxy-11-methyl-7,10-dioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-14-(2-methylbutanoyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C37H52O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZMBSZFLUIUMZOK-GYBMRARMSA-N |
| Fcsp3 | 0.8918918918918919 |
| Logs | -4.946 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.465 |
| Compound Name | dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-acetyloxy-7-hydroxy-6-[(2S,4R,6R,9R,11S)-2-hydroxy-4-methoxy-11-methyl-7,10-dioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-14-(2-methylbutanoyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 736.331 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 736.331 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 736.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9816096000000005 |
| Inchi | InChI=1S/C37H52O15/c1-9-16(2)29(40)51-20-12-21(49-17(3)38)35(31(42)46-8)15-47-24-27(35)34(20)14-48-25(30(41)45-7)26(34)32(4,28(24)39)37-23-11-19(33(37,5)52-37)36(43)13-18(44-6)10-22(36)50-23/h16,18-28,39,43H,9-15H2,1-8H3/t16?,18-,19?,20+,21-,22-,23?,24-,25+,26+,27-,28-,32+,33+,34-,35+,36+,37+/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@H]([C@H]4[C@]([C@@H]3O)(C)[C@@]56C7CC([C@@]5(O6)C)[C@]8(C[C@@H](C[C@H]8O7)OC)O)C(=O)OC)C(=O)OC)OC(=O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients