[(1R,2R,6R,7R,8R,9R,10S,12S,14R,15R,16S,18S,19S,20R)-8,18-diacetyloxy-6-(furan-3-yl)-9,19,20-trihydroxy-16-(2-methoxy-2-oxoethyl)-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-15-yl]methyl propanoate
PubChem CID: 102417374
Connections displayed (default: 10).
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| Topological Polar Surface Area | 233.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1R,2R,6R,7R,8R,9R,10S,12S,14R,15R,16S,18S,19S,20R)-8,18-diacetyloxy-6-(furan-3-yl)-9,19,20-trihydroxy-16-(2-methoxy-2-oxoethyl)-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-15-yl]methyl propanoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C36H44O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RKPOQZWOUUJNDZ-LOMQJMRRSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.136 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.848 |
| Compound Name | [(1R,2R,6R,7R,8R,9R,10S,12S,14R,15R,16S,18S,19S,20R)-8,18-diacetyloxy-6-(furan-3-yl)-9,19,20-trihydroxy-16-(2-methoxy-2-oxoethyl)-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-15-yl]methyl propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 748.258 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 748.258 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 748.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.174043520754719 |
| Inchi | InChI=1S/C36H44O17/c1-8-21(39)47-15-32-19(11-22(40)45-7)29(4)14-33(32)34(44,28(29)49-17(3)38)27(43)35-20-12-23(41)50-25(18-9-10-46-13-18)30(20,5)26(48-16(2)37)24(42)36(32,35)53-31(6,51-33)52-35/h9-10,13,19-20,24-28,42-44H,8,11-12,14-15H2,1-7H3/t19-,20+,24+,25+,26-,27+,28-,29?,30+,31-,32-,33+,34-,35+,36+/m0/s1 |
| Smiles | CCC(=O)OC[C@]12[C@H](C3(C[C@]14[C@@]([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)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