(1R,2R,4S,6R,7R,10S,11R)-6-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-13,16-dien-12-one
PubChem CID: 25090669
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| Compound Synonyms | 50657-14-2, DB-222493, (15Alpha,22r)-17,20-dihydroxy-14,15:22,26-diepoxyergosta-2,5,24-triene-1,26-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC(CC2CC3CC34C2CCC2C3C(C)CCCC3CCC24)C1 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | CC=CC)C=O)O[C@H]C6)[C@@][C@@]O)C[C@H][C@@][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)C=O)C=CC6)))))))))))))O3)))))O)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCCC(CC2CC3OC34C2CCC2C3C(O)CCCC3CCC24)O1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,4S,6R,7R,10S,11R)-6-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-13,16-dien-12-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H36O6 |
| Scaffold Graph Node Bond Level | O=C1C=CCC(CC2CC3OC34C2CCC2C3C(=O)C=CCC3=CCC24)O1 |
| Inchi Key | QVPVAUAXVYYQTQ-XDLKSZKHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 17α,20-dihydroxy-1-oxo-14α15α-epoxy-20s,22r-witha-2,5,24-trienolide (withanolide m), withanolide m, withanolides m |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=C(C)C(=O)OCC1, CC=C(C)C, CC=CC(C)=O, CO, C[C@@H]1O[C@@]1(C)C |
| Compound Name | (1R,2R,4S,6R,7R,10S,11R)-6-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-13,16-dien-12-one |
| Exact Mass | 468.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 468.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H36O6/c1-15-13-21(33-23(30)16(15)2)26(5,31)27(32)14-22-28(34-22)19-10-9-17-7-6-8-20(29)25(17,4)18(19)11-12-24(27,28)3/h6,8-9,18-19,21-22,31-32H,7,10-14H2,1-5H3/t18-,19+,21+,22-,24+,25-,26-,27+,28-/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@]2(C[C@H]3[C@@]4([C@@]2(CC[C@H]5[C@H]4CC=C6[C@@]5(C(=O)C=CC6)C)C)O3)O)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Withania Somnifera (Plant) Rel Props:Reference:ISBN:9788172361150