methyl 2-[(1S,3S,5S,7S,8S,11S,12S,13S,16S)-5,11-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
PubChem CID: 10724397
Connections displayed (default: 10).
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| Topological Polar Surface Area | 286.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | methyl 2-[(1S,3S,5S,7S,8S,11S,12S,13S,16S)-5,11-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C43H60O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QTCQFGHPTGTIBH-CHPFXKROSA-N |
| Fcsp3 | 0.7674418604651163 |
| Logs | -1.952 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.443 |
| Compound Name | methyl 2-[(1S,3S,5S,7S,8S,11S,12S,13S,16S)-5,11-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 896.368 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 896.368 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 896.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.122914758730163 |
| Inchi | InChI=1S/C43H60O20/c1-17-22-12-27(59-20(4)45)42(8)35(21-10-11-55-15-21)61-37(53)36(43(17,42)63-26-14-25(58-19(3)44)40(5,6)24(41(22,26)7)13-28(46)54-9)62-39-34(52)32(50)30(48)23(60-39)16-56-38-33(51)31(49)29(47)18(2)57-38/h10-11,15,18,22-27,29-36,38-39,47-52H,1,12-14,16H2,2-9H3/t18-,22?,23+,24-,25-,26-,27-,29-,30+,31+,32-,33+,34+,35-,36+,38+,39+,41+,42-,43+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3C(=O)O[C@H]([C@]4([C@@]35C(=C)C(C[C@@H]4OC(=O)C)[C@]6([C@@H](O5)C[C@@H](C([C@@H]6CC(=O)OC)(C)C)OC(=O)C)C)C)C7=COC=C7)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients