methyl 2-[(1R,2R,6R,7R,8R,9R,10S,12S,14R,15R,16S,18S,19S,20R)-8-acetyloxy-15-(acetyloxymethyl)-6-(furan-3-yl)-9,18,19,20-tetrahydroxy-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl]acetate
PubChem CID: 101355659
Connections displayed (default: 10).
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| Topological Polar Surface Area | 227.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | methyl 2-[(1R,2R,6R,7R,8R,9R,10S,12S,14R,15R,16S,18S,19S,20R)-8-acetyloxy-15-(acetyloxymethyl)-6-(furan-3-yl)-9,18,19,20-tetrahydroxy-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl]acetate |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C33H40O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LHVAUJXSTGBWKE-ORECUPQMSA-N |
| Fcsp3 | 0.7575757575757576 |
| Logs | -3.841 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.364 |
| Compound Name | methyl 2-[(1R,2R,6R,7R,8R,9R,10S,12S,14R,15R,16S,18S,19S,20R)-8-acetyloxy-15-(acetyloxymethyl)-6-(furan-3-yl)-9,18,19,20-tetrahydroxy-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl]acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 692.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 692.232 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 692.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.368645604081634 |
| Inchi | InChI=1S/C33H40O16/c1-14(34)44-13-29-17(9-19(36)42-6)26(3)12-30(29)31(41,24(26)39)25(40)32-18-10-20(37)46-22(16-7-8-43-11-16)27(18,4)23(45-15(2)35)21(38)33(29,32)49-28(5,47-30)48-32/h7-8,11,17-18,21-25,38-41H,9-10,12-13H2,1-6H3/t17-,18+,21+,22+,23-,24-,25+,26?,27+,28-,29-,30+,31-,32+,33+/m0/s1 |
| Smiles | CC(=O)OC[C@]12[C@H](C3(C[C@]14[C@]([C@H]3O)([C@H]([C@@]56[C@]2([C@@H]([C@@H]([C@@]7([C@H]5CC(=O)O[C@@H]7C8=COC=C8)C)OC(=O)C)O)O[C@@](O4)(O6)C)O)O)C)CC(=O)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chukrasia Tabularis (Plant) Rel Props:Source_db:cmaup_ingredients