(1S,2S,4S,5R,10R,11S,14S,15R,18S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5,15-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
PubChem CID: 21679035
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| Compound Synonyms | CHEMBL4520309 |
|---|---|
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2S,4S,5R,10R,11S,14S,15R,18S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5,15-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Is Pains | False |
| Molecular Formula | C28H38O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AYIFDTLEURDAHR-PVCXJNFPSA-N |
| Fcsp3 | 0.7857142857142857 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (1S,2S,4S,5R,10R,11S,14S,15R,18S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5,15-dihydroxy-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 | 486.262 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 486.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.877851000000001 |
| Inchi | InChI=1S/C28H38O7/c1-14-13-19(34-23(30)15(14)2)26(5,31)28(33)12-9-16-20-17(8-11-24(16,28)3)25(4)18(29)7-6-10-27(25,32)22-21(20)35-22/h6-7,16-17,19-22,31-33H,8-13H2,1-5H3/t16-,17-,19+,20-,21-,22-,24-,25-,26-,27-,28+/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@]2(CC[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)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Withania Somnifera (Plant) Rel Props:Source_db:cmaup_ingredients