(1S,3R,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
PubChem CID: 20055891
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| 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 | Ergostane steroids |
| Deep Smiles | O=CCC[C@@]CC6)CC[C@@H][C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5[C@@H]CCCC=C)C))C)C))))C))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC23CC24CCC2CCCC2C4CCC3C1 |
| Classyfire Subclass | Ergostane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,3R,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[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 | AAEDYGXQNJNTAM-XBJXWGPKSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | cyclootochilone |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(C)=O |
| Compound Name | (1S,3R,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H48O/c1-20(2)26(4,5)13-10-21(3)24-12-14-28(7)25-9-8-22-18-23(31)11-15-29(22)19-30(25,29)17-16-27(24,28)6/h21-22,24-25H,1,8-19H2,2-7H3/t21-,22?,24-,25+,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@H](CCC(C)(C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CCC5[C@]3(C4)CCC(=O)C5)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Ostodes Paniculata (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Otochilus Porrectus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138