(24S)-4-epicyclomusalenone
PubChem CID: 10598443
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| Compound Synonyms | (24S)-4-epicyclomusalenone, CHEMBL390964 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC23CC24CCC2CCCC2C4CCC3C1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | CC=C)[C@H]CC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CCC=O)[C@@H]6C))))))))))))))C)))))C))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC23CC24CCC2CCCC2C4CCC3C1 |
| Classyfire Subclass | Cycloartanols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 781.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,7R,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O |
| Scaffold Graph Node Bond Level | O=C1CCC23CC24CCC2CCCC2C4CCC3C1 |
| Inchi Key | RCXORQWZHHYMBR-QLNNECQSSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 4-epicyclomusalenone |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(C)=O |
| Compound Name | (24S)-4-epicyclomusalenone |
| Exact Mass | 424.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 424.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H48O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h20-24,26H,1,8-18H2,2-7H3/t20-,21+,22+,23+,24-,26-,27+,28-,29+,30-/m0/s1 |
| Smiles | C[C@@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CCC1=O)C)[C@H](C)CC[C@H](C)C(=C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Musa Paradisiaca (Plant) Rel Props:Reference:ISBN:9788171360536