(1S,2R,5R,7S,9R,11S,12S,15R,16S)-5-methoxy-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
PubChem CID: 101131179
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC(CCC2C2CCC3C2CCC2C3CC3CC34CCCC(C)C24)C1C |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | CO[C@H]CC=O)[C@][C@]C6)O[C@@H]3C[C@@H][C@@H]7CC[C@][C@H]6CC[C@@H]5[C@@H]CO[C@@]C[C@H]6OC=O)C6=C))))))C)))))))))C))))))))))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | CC1C(O)OC2CC1OCC2C1CCC2C1CCC1C2CC2OC23CCCC(O)C13 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,5R,7S,9R,11S,12S,15R,16S)-5-methoxy-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H40O6 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CC1OCC2C1CCC2C1CCC1C2CC2OC23CCCC(=O)C13 |
| Inchi Key | DBRFBUJTEGCWJT-IIHIFMQASA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | withafastuosin c |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C(=O)OC, CC(C)=O, COC, C[C@H]1O[C@@]1(C)C |
| Compound Name | (1S,2R,5R,7S,9R,11S,12S,15R,16S)-5-methoxy-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one |
| Exact Mass | 484.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 484.6 |
| 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/C29H40O6/c1-15-25(31)34-22-13-27(15,3)33-14-18(22)20-7-6-19-17-11-24-29(35-24)12-16(32-5)10-23(30)28(29,4)21(17)8-9-26(19,20)2/h16-22,24H,1,6-14H2,2-5H3/t16-,17-,18-,19-,20+,21-,22+,24+,26-,27+,28-,29+/m0/s1 |
| Smiles | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@@H]4CO[C@@]5(C[C@H]4OC(=O)C5=C)C)C[C@@H]6[C@]7([C@@]3(C(=O)C[C@@H](C7)OC)C)O6 |
| 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:9770972795006