[(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15S,19R,20R,21S)-21-acetyloxy-6-(furan-3-yl)-4,12,19,20-tetrahydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate
PubChem CID: 102156448
Connections displayed (default: 10).
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| Topological Polar Surface Area | 185.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15S,19R,20R,21S)-21-acetyloxy-6-(furan-3-yl)-4,12,19,20-tetrahydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C33H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UILDHUYKTXNKSK-WAGXAHHKSA-N |
| Fcsp3 | 0.7878787878787878 |
| Logs | -4.31 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.746 |
| Compound Name | [(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15S,19R,20R,21S)-21-acetyloxy-6-(furan-3-yl)-4,12,19,20-tetrahydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 632.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.075980822222225 |
| Inchi | InChI=1S/C33H44O12/c1-7-14(2)27(40)44-28-29(4)18-11-19(35)31(6)23(32(18,13-42-28)25(39)22(37)26(29)43-15(3)34)21(36)24(38)30(5)17(16-8-9-41-12-16)10-20-33(30,31)45-20/h8-9,12,14,17-20,22-26,28,35,37-39H,7,10-11,13H2,1-6H3/t14?,17-,18-,19+,20+,22+,23-,24+,25-,26+,28?,29-,30+,31+,32-,33+/m0/s1 |
| Smiles | CCC(C)C(=O)OC1[C@]2([C@@H]3C[C@H]([C@@]4([C@@H]([C@@]3(CO1)[C@H]([C@H]([C@H]2OC(=O)C)O)O)C(=O)[C@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)O)C)O)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