Cycloartanyl acetate
PubChem CID: 14060398
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| Compound Synonyms | Cycloartanyl acetate, 4575-74-0, 9,19-Cyclolanostan-3-ol, acetate, (3beta)-, ((1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-((2R)-6-methylheptan-2-yl)-6-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl) acetate, [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate, DTXSID001016349 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | CCCCC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))OC=O)C)))))))))))))))C)))))C)))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Classyfire Subclass | Cycloartanols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 814.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H54O2 |
| Scaffold Graph Node Bond Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Inchi Key | RRIPWSLJXZPRIU-OSWLCJEWSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | cycloartanol acetate, cycloartanyl acetate |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC |
| Compound Name | Cycloartanyl acetate |
| Exact Mass | 470.412 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.412 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 470.8 |
| Gi Absorption | False |
| 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/C32H54O2/c1-21(2)10-9-11-22(3)24-14-16-30(8)26-13-12-25-28(5,6)27(34-23(4)33)15-17-31(25)20-32(26,31)19-18-29(24,30)7/h21-22,24-27H,9-20H2,1-8H3/t22-,24-,25+,26+,27+,29-,30+,31-,32+/m1/s1 |
| Smiles | C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)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 Mangifera Indica (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Polypodium Vulgare (Plant) Rel Props:Reference:ISBN:9788185042145