(1S,2S,4S,5R,10R,11S,14S,15Z,16R,18S)-5,16-dihydroxy-15-[1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethylidene]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
PubChem CID: 155541194
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| Compound Synonyms | CHEMBL4518047 |
|---|---|
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2S,4S,5R,10R,11S,14S,15Z,16R,18S)-5,16-dihydroxy-15-[1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethylidene]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C28H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NMZHECSJDCUBJL-TWUWFWNSSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.069 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.111 |
| Compound Name | (1S,2S,4S,5R,10R,11S,14S,15Z,16R,18S)-5,16-dihydroxy-15-[1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethylidene]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 484.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9787518000000017 |
| Inchi | InChI=1S/C28H36O7/c1-13-10-19(34-25(32)15(13)12-29)14(2)22-18(30)11-17-21-16(7-9-26(17,22)3)27(4)20(31)6-5-8-28(27,33)24-23(21)35-24/h5-6,16-19,21,23-24,29-30,33H,7-12H2,1-4H3/b22-14+/t16-,17-,18+,19+,21+,23-,24-,26-,27-,28-/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)/C(=C/2\[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)O)/C)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Withania Somnifera (Plant) Rel Props:Source_db:cmaup_ingredients