methyl 2-[(1S,2S,3R,4S,5S,6R,11R,12S,13R,14R,15R,17R,18S)-3,12,14-triacetyloxy-1-(acetyloxymethyl)-6-(furan-3-yl)-2,4,11,13,17-pentahydroxy-5,15-dimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate
PubChem CID: 101355661
Connections displayed (default: 10).
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| Topological Polar Surface Area | 272.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | methyl 2-[(1S,2S,3R,4S,5S,6R,11R,12S,13R,14R,15R,17R,18S)-3,12,14-triacetyloxy-1-(acetyloxymethyl)-6-(furan-3-yl)-2,4,11,13,17-pentahydroxy-5,15-dimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Molecular Formula | C35H44O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QUIUAWAJVAZIOJ-VBFXMVOKSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.065 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.15 |
| Compound Name | methyl 2-[(1S,2S,3R,4S,5S,6R,11R,12S,13R,14R,15R,17R,18S)-3,12,14-triacetyloxy-1-(acetyloxymethyl)-6-(furan-3-yl)-2,4,11,13,17-pentahydroxy-5,15-dimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 752.253 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 752.253 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 752.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1877691207547203 |
| Inchi | InChI=1S/C35H44O18/c1-15(36)49-14-31-20(10-22(40)47-7)29(5)13-32(31,43)34(45,27(29)51-17(3)38)28(52-18(4)39)33(44)21-11-23(41)53-25(19-8-9-48-12-19)30(21,6)24(42)26(35(31,33)46)50-16(2)37/h8-9,12,20-21,24-28,42-46H,10-11,13-14H2,1-7H3/t20-,21?,24+,25+,26+,27+,28-,29+,30-,31+,32+,33+,34+,35+/m0/s1 |
| Smiles | CC(=O)OC[C@@]12[C@H]([C@]3(C[C@@]1([C@@]([C@@H]3OC(=O)C)([C@H]([C@]4([C@]2([C@@H]([C@H]([C@@]5(C4CC(=O)O[C@@H]5C6=COC=C6)C)O)OC(=O)C)O)O)OC(=O)C)O)O)C)CC(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chukrasia Tabularis (Plant) Rel Props:Source_db:cmaup_ingredients