[(1S,2R,5S,6S,8R,9S,10S,11R,13R,14R,15S,18R,19R,20S)-19,20-diacetyloxy-6-(furan-3-yl)-8,18-dihydroxy-5,10,14-trimethyl-3-oxo-16,21-dioxahexacyclo[12.3.3.19,11.01,13.02,10.05,9]henicosan-15-yl] 2-methylbutanoate
PubChem CID: 101562404
Connections displayed (default: 10).
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| Topological Polar Surface Area | 168.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,2R,5S,6S,8R,9S,10S,11R,13R,14R,15S,18R,19R,20S)-19,20-diacetyloxy-6-(furan-3-yl)-8,18-dihydroxy-5,10,14-trimethyl-3-oxo-16,21-dioxahexacyclo[12.3.3.19,11.01,13.02,10.05,9]henicosan-15-yl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C35H46O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJKNIWWFUYSEEL-QIPDSGCVSA-N |
| Fcsp3 | 0.7714285714285715 |
| Logs | -5.363 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.359 |
| Compound Name | [(1S,2R,5S,6S,8R,9S,10S,11R,13R,14R,15S,18R,19R,20S)-19,20-diacetyloxy-6-(furan-3-yl)-8,18-dihydroxy-5,10,14-trimethyl-3-oxo-16,21-dioxahexacyclo[12.3.3.19,11.01,13.02,10.05,9]henicosan-15-yl] 2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 658.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 658.299 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 658.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.813817604255321 |
| Inchi | InChI=1S/C35H46O12/c1-8-16(2)29(41)46-30-32(6)22-12-24-33(7)26(34(22,15-43-30)27(40)25(44-17(3)36)28(32)45-18(4)37)21(38)13-31(5)20(19-9-10-42-14-19)11-23(39)35(31,33)47-24/h9-10,14,16,20,22-28,30,39-40H,8,11-13,15H2,1-7H3/t16?,20-,22-,23+,24+,25+,26-,27-,28+,30-,31-,32+,33+,34-,35-/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1[C@@]2([C@@H]3C[C@@H]4[C@@]5([C@@H]([C@@]3(CO1)[C@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)O)C(=O)C[C@@]6([C@@]5(O4)[C@@H](C[C@H]6C7=COC=C7)O)C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients