methyl 2-[(1R,2R,6S,7R,8R,9S,10R,14R,15R,16R,17R,18R,20R)-8,18-diacetyloxy-15-(acetyloxymethyl)-6-(furan-3-yl)-9,19,20-trihydroxy-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: 101355660
Connections displayed (default: 10).
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| Topological Polar Surface Area | 233.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | methyl 2-[(1R,2R,6S,7R,8R,9S,10R,14R,15R,16R,17R,18R,20R)-8,18-diacetyloxy-15-(acetyloxymethyl)-6-(furan-3-yl)-9,19,20-trihydroxy-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 | -1.4 |
| Molecular Formula | C35H42O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQYBLSBUGMZEFP-URYXBGSQSA-N |
| Fcsp3 | 0.7428571428571429 |
| Logs | -3.835 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.286 |
| Compound Name | methyl 2-[(1R,2R,6S,7R,8R,9S,10R,14R,15R,16R,17R,18R,20R)-8,18-diacetyloxy-15-(acetyloxymethyl)-6-(furan-3-yl)-9,19,20-trihydroxy-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 | 734.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 734.242 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 734.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8583186461538492 |
| Inchi | InChI=1S/C35H42O17/c1-15(36)46-14-31-19(10-21(39)44-7)28(4)13-32(31)33(43,27(28)48-17(3)38)26(42)34-20-11-22(40)49-24(18-8-9-45-12-18)29(20,5)25(47-16(2)37)23(41)35(31,34)52-30(6,50-32)51-34/h8-9,12,19-20,23-27,41-43H,10-11,13-14H2,1-7H3/t19-,20-,23+,24+,25+,26-,27-,28-,29-,30?,31+,32-,33?,34-,35+/m1/s1 |
| Smiles | CC(=O)OC[C@]12[C@@H]([C@]3(C[C@]14C([C@@H]3OC(=O)C)([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)OC(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