(1S,2S,4S,5R,10R,11S,13R,14R,15R,18S)-5,13-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
PubChem CID: 101630647
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(CC2CCC3C2CCC2C4C(C)CCCC4C4CC4C32)C1 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | OCC=CC)C[C@@H]OC6=O)))[C@H][C@H]CC[C@@H][C@]5C)[C@H]O)C[C@H][C@H]6[C@@H]O[C@@H]3[C@@][C@]7C)C=O)C=CC6)))))O))))))))))))))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCCC(CC2CCC3C2CCC2C4C(O)CCCC4C4OC4C32)O1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2S,4S,5R,10R,11S,13R,14R,15R,18S)-5,13-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H38O7 |
| Scaffold Graph Node Bond Level | O=C1C=CCC(CC2CCC3C2CCC2C4C(=O)C=CCC4C4OC4C32)O1 |
| Inchi Key | ZYXVOZNURJLMFP-IBLUKMDJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | withametelin e |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=C(C)C(=O)OCC1, CC=CC(C)=O, CO, C[C@@H]1O[C@@H]1C |
| Compound Name | (1S,2S,4S,5R,10R,11S,13R,14R,15R,18S)-5,13-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one |
| Exact Mass | 486.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 486.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H38O7/c1-13-10-19(34-25(32)15(13)12-29)14(2)16-7-8-17-22-18(11-21(31)26(16,17)3)27(4)20(30)6-5-9-28(27,33)24-23(22)35-24/h5-6,14,16-19,21-24,29,31,33H,7-12H2,1-4H3/t14-,16+,17-,18-,19+,21+,22-,23-,24-,26+,27-,28-/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2([C@@H](C[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)O)C)CO |
| 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 Datura Metel (Plant) Rel Props:Reference:ISBN:9788185042145