methyl 2-[(1R,2R,3R,6S,7S,8R,12R,13R,17R,18R,19R,20S)-17,18-diacetyloxy-19-[(S)-acetyloxy(furan-3-yl)methyl]-10-ethyl-3,6,7-trihydroxy-2,5,19-trimethyl-15-oxo-9,14,16-trioxahexacyclo[10.4.3.12,5.01,13.03,7.08,13]icos-10-en-20-yl]acetate
PubChem CID: 102475029
Connections displayed (default: 10).
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| Topological Polar Surface Area | 224.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | methyl 2-[(1R,2R,3R,6S,7S,8R,12R,13R,17R,18R,19R,20S)-17,18-diacetyloxy-19-[(S)-acetyloxy(furan-3-yl)methyl]-10-ethyl-3,6,7-trihydroxy-2,5,19-trimethyl-15-oxo-9,14,16-trioxahexacyclo[10.4.3.12,5.01,13.03,7.08,13]icos-10-en-20-yl]acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C36H44O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UMFZGUOEIFNPAT-PHTTXZEVSA-N |
| Fcsp3 | 0.6944444444444444 |
| Logs | -3.728 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.784 |
| Compound Name | methyl 2-[(1R,2R,3R,6S,7S,8R,12R,13R,17R,18R,19R,20S)-17,18-diacetyloxy-19-[(S)-acetyloxy(furan-3-yl)methyl]-10-ethyl-3,6,7-trihydroxy-2,5,19-trimethyl-15-oxo-9,14,16-trioxahexacyclo[10.4.3.12,5.01,13.03,7.08,13]icos-10-en-20-yl]acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 732.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 732.263 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 732.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.27319224615385 |
| Inchi | InChI=1S/C36H44O16/c1-9-20-12-22-31(6,24(47-16(2)37)19-10-11-46-14-19)25(48-17(3)38)26(49-18(4)39)36-32(7)21(13-23(40)45-8)30(5)15-33(32,43)34(44,27(30)41)28(50-20)35(22,36)51-29(42)52-36/h10-12,14,21-22,24-28,41,43-44H,9,13,15H2,1-8H3/t21-,22+,24-,25-,26+,27-,28+,30?,31+,32+,33+,34-,35+,36-/m0/s1 |
| Smiles | CCC1=C[C@@H]2[C@]([C@H]([C@H]([C@@]34[C@@]2([C@H](O1)[C@]5([C@H](C6(C[C@]5([C@]3([C@H]6CC(=O)OC)C)O)C)O)O)OC(=O)O4)OC(=O)C)OC(=O)C)(C)[C@H](C7=COC=C7)OC(=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chukrasia Tabularis (Plant) Rel Props:Source_db:cmaup_ingredients