[(1S,2S)-2-[(1R,3S,7R,10S,13R,15R,16S,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]-1-[(2S)-4-methyl-5-oxooxolan-2-yl]propyl] acetate
PubChem CID: 145964474
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| Compound Synonyms | CHEMBL4208783 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S)-2-[(1R,3S,7R,10S,13R,15R,16S,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]-1-[(2S)-4-methyl-5-oxooxolan-2-yl]propyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C31H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVOAOTAZULSEBL-RTDIXCMJSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -4.422 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.141 |
| Compound Name | [(1S,2S)-2-[(1R,3S,7R,10S,13R,15R,16S,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]-1-[(2S)-4-methyl-5-oxooxolan-2-yl]propyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 590.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.123429200000001 |
| Inchi | InChI=1S/C31H42O11/c1-13-11-17(39-25(13)35)22(38-15(3)32)14(2)21-23-28(21,6)9-10-29-16(24(34)31(23,37)42-29)7-8-18-27(4,5)40-19-12-20(33)41-30(18,19)26(29)36/h13-14,16-19,21-23,26,36-37H,7-12H2,1-6H3/t13?,14-,16-,17-,18-,19+,21?,22-,23-,26?,28+,29+,30+,31+/m0/s1 |
| Smiles | CC1C[C@H](OC1=O)[C@H]([C@@H](C)C2[C@H]3[C@@]2(CC[C@@]45[C@@H](CC[C@@H]6[C@]7(C4O)[C@@H](CC(=O)O7)OC6(C)C)C(=O)[C@@]3(O5)O)C)OC(=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Sieversiana (Plant) Rel Props:Source_db:cmaup_ingredients