[1-(3,3-Dimethyloxiran-2-yl)-3-(11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl)butyl] acetate
PubChem CID: 14036809
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| Compound Synonyms | 26575-95-1, 23-acetylalisol B, [1-(3,3-dimethyloxiran-2-yl)-3-(11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl)butyl] acetate, SCHEMBL22853923, [1-(3,3-dimethyloxiran-2-yl)-3-[(8S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate, BCP14620, 23-Acetylalismol B, 23-O-Acetylalisol B, Alisol B monoacetate, Alisol B acetate, 1-(3,3-dimethyloxiran-2-yl)-3-{10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2H,3H,4H,5H,5aH,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl}butyl acetate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCC(CCCC5CC5)C4CCC23)C1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids, Fusidane triterpenoids |
| Deep Smiles | CC=O)OCCOC3C)C))))CCC=CCCO)CCC6CC9))C))C)CCCC6C)CCC=O)C6C)C)))))))))))))))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCC(CCCC5CO5)C4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1-(3,3-dimethyloxiran-2-yl)-3-(11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl)butyl] acetate |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H50O5 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C4CCC(CCCC5CO5)=C4CCC23)C1 |
| Inchi Key | NLOAQXKIIGTTRE-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 1-(3,3-Dimethyloxiran-2-yl)-3-{17-hydroxy-2,6,6,10,11-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-14-en-14-yl}butyl acetic acid, 1-(3,3-Dimethyloxiran-2-yl)-3-{17-hydroxy-2,6,6,10,11-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-14-en-14-yl}butyl acetic acid, Alisol b acetic acid, 23-Acetylalisol b, Alisol b 23-acetate, alisol b monoacetate |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=C(C)C, CC(C)=O, CC1OC1(C)C, CO, COC(C)=O |
| Compound Name | [1-(3,3-Dimethyloxiran-2-yl)-3-(11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl)butyl] acetate |
| Kingdom | Organic compounds |
| Exact Mass | 514.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 514.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H50O5/c1-18(16-23(36-19(2)33)27-29(5,6)37-27)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34H,10-17H2,1-9H3 |
| Smiles | CC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triterpenoids |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Alisma Plantago (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042138