(1S,4R,5R,6R,9R,11S,13S,14S,17R,19S,22R)-9-(2-hydroxypropan-2-yl)-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosan-19-ol
PubChem CID: 14527158
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC45CC46CCCCC6CCC35)C2CC1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | C[C@@H]CC[C@@H]O[C@@H][C@H]7[C@@]C)CC[C@][C@H][C@@]6C9)C))CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O))))))))))))))))CO)C)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(CC3C2CCC24CC25CCCCC5CCC34)OC1 |
| Classyfire Subclass | Cycloartanols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 834.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,4R,5R,6R,9R,11S,13S,14S,17R,19S,22R)-9-(2-hydroxypropan-2-yl)-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosan-19-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O3 |
| Scaffold Graph Node Bond Level | C1CCC2C(CC3C2CCC24CC25CCCCC5CCC34)OC1 |
| Inchi Key | IMZLIOGSDVHHAJ-XZHHXOSXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | argentatin d |
| Esol Class | Poorly soluble |
| Functional Groups | CO, COC |
| Compound Name | (1S,4R,5R,6R,9R,11S,13S,14S,17R,19S,22R)-9-(2-hydroxypropan-2-yl)-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosan-19-ol |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H50O3/c1-18-8-11-23(26(4,5)32)33-19-16-28(7)21-10-9-20-25(2,3)22(31)12-13-29(20)17-30(21,29)15-14-27(28,6)24(18)19/h18-24,31-32H,8-17H2,1-7H3/t18-,19+,20+,21+,22+,23-,24+,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H](O[C@@H]2[C@H]1[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC[C@H]5[C@@]3(C2)C)(C)C)O)C)C(C)(C)O |
| 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 Parthenium Argentatum (Plant) Rel Props:Reference:ISBN:9788172362461