[(1S,2S,5R,6S,8S,9R,10S,11R,12R,15S)-9,10,15-trihydroxy-6-(methoxymethyl)-12-methyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
PubChem CID: 145973600
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| Compound Synonyms | CHEMBL4176088 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,5R,6S,8S,9R,10S,11R,12R,15S)-9,10,15-trihydroxy-6-(methoxymethyl)-12-methyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Is Pains | False |
| Molecular Formula | C23H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QUXWIWHCRYAGON-SKNPTCHXSA-N |
| Fcsp3 | 0.9130434782608696 |
| Rotatable Bond Count | 5.0 |
| Compound Name | [(1S,2S,5R,6S,8S,9R,10S,11R,12R,15S)-9,10,15-trihydroxy-6-(methoxymethyl)-12-methyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.225 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 438.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2414054000000014 |
| Inchi | InChI=1S/C23H34O8/c1-12(24)30-10-20(2)7-6-16(25)21-11-31-23(28,19(27)17(20)21)22-8-13(4-5-15(21)22)14(9-29-3)18(22)26/h13-17,19,25,27-28H,4-11H2,1-3H3/t13-,14-,15+,16+,17-,19+,20+,21-,22+,23+/m1/s1 |
| Smiles | CC(=O)OC[C@@]1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2CC[C@H](C4)[C@H](C5=O)COC)(OC3)O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients