[(1R,2S,3R,6S,7R,8R,9R,13R,14S,15R,18S,19R,22S)-3,8,18-triacetyloxy-22-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-15,19-dihydroxy-11,14,17-trimethyl-4-oxo-5,10,12,21-tetraoxaoctacyclo[9.9.1.12,7.114,17.01,13.02,7.09,13.015,19]tricosan-20-yl] 2-methylpropanoate
PubChem CID: 102086237
Connections displayed (default: 10).
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| Topological Polar Surface Area | 265.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1R,2S,3R,6S,7R,8R,9R,13R,14S,15R,18S,19R,22S)-3,8,18-triacetyloxy-22-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-15,19-dihydroxy-11,14,17-trimethyl-4-oxo-5,10,12,21-tetraoxaoctacyclo[9.9.1.12,7.114,17.01,13.02,7.09,13.015,19]tricosan-20-yl] 2-methylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C41H48O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKWHCQAFBYRUIH-NKVSYTJASA-N |
| Fcsp3 | 0.7317073170731707 |
| Logs | -3.555 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.183 |
| Compound Name | [(1R,2S,3R,6S,7R,8R,9R,13R,14S,15R,18S,19R,22S)-3,8,18-triacetyloxy-22-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-15,19-dihydroxy-11,14,17-trimethyl-4-oxo-5,10,12,21-tetraoxaoctacyclo[9.9.1.12,7.114,17.01,13.02,7.09,13.015,19]tricosan-20-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 860.274 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 860.274 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 860.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4745087377049195 |
| Inchi | InChI=1S/C41H48O20/c1-16(2)28(46)58-32-39(50)31(56-20(6)45)33(7)14-38(39,49)34(8,23(33)22(29(47)51-10)53-17(3)42)40-26-25(54-18(4)43)36-15-37(36,41(32,40)61-35(9,59-26)60-40)27(55-19(5)44)30(48)57-24(36)21-11-12-52-13-21/h11-13,16,22-27,31-32,49-50H,14-15H2,1-10H3/t22-,23+,24+,25+,26-,27+,31+,32?,33?,34+,35?,36-,37-,38-,39-,40+,41+/m1/s1 |
| Smiles | CC(C)C(=O)OC1[C@@]2([C@H](C3(C[C@]2([C@]([C@H]3[C@H](C(=O)OC)OC(=O)C)([C@]45[C@@]16[C@@]78C[C@]7([C@H]([C@H]4OC(O5)(O6)C)OC(=O)C)[C@@H](OC(=O)[C@@H]8OC(=O)C)C9=COC=C9)C)O)C)OC(=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chukrasia Tabularis (Plant) Rel Props:Source_db:cmaup_ingredients