[(E)-6-[(8S,9R,13R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
PubChem CID: 5317021
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1 |
| Np Classifier Class | Cucurbitane triterpenoids |
| Deep Smiles | CC=O)OC/C=C/C=O)C[C@H]CO)CC[C@]5C)CC=O)[C@@][C@H]6CC=CC6C=CO)C=O)C6C)C))))))))))C)))))C)))))O)C)))))C)C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1 |
| Classyfire Subclass | Cucurbitacins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(E)-6-[(8S,9R,13R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H44O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(=CCC3C4CCCC4CC(=O)C23)C1 |
| Inchi Key | NDYMQXYDSVBNLL-KLTCPQHYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | elaterin |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C(C)=O, CC(C)=O, CC=C(C)C, CC=C(O)C(C)=O, CO, COC(C)=O |
| Compound Name | [(E)-6-[(8S,9R,13R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate |
| Exact Mass | 556.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 556.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19?,21?,22-,25-,29?,30+,31-,32?/m0/s1 |
| Smiles | CC(=O)OC(C)(C)/C=C/C(=O)C(C)([C@H]1C(CC2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4C3C=C(C(=O)C4(C)C)O)C)C)C)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrullus Colocynthis (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Ecballium Elaterium (Plant) Rel Props:Reference:ISBN:9788172361266; ISBN:9788185042053 - 3. Outgoing r'ship
FOUND_INto/from Luffa Echinata (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Momordica Balsamina (Plant) Rel Props:Reference:ISBN:9788172361266