Stigmasta-4-ene-one
PubChem CID: 129716031
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| Compound Synonyms | stigmasta-4-ene-one |
|---|---|
| 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 | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Cholestane steroids |
| Deep Smiles | CC[C@H]C=O)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC=CCCC[C@]%106C))))))))))))))))))C)))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Stigmastanes and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3R,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylheptan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H48O |
| Scaffold Graph Node Bond Level | C1=C2CCC3C4CCCC4CCC3C2CCC1 |
| Inchi Key | MHQQFOHNQPWXSI-GPJXBBLFSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | stigmasta-4-ene-one |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CC=C(C)C |
| Compound Name | Stigmasta-4-ene-one |
| Exact Mass | 412.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 412.7 |
| 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/C29H48O/c1-19(2)23(21(4)30)12-10-20(3)25-14-15-26-24-13-11-22-9-7-8-17-28(22,5)27(24)16-18-29(25,26)6/h9,19-20,23-27H,7-8,10-18H2,1-6H3/t20-,23-,24+,25-,26+,27+,28+,29-/m1/s1 |
| Smiles | C[C@H](CC[C@H](C(C)C)C(=O)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CCCC[C@]34C)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 Hibiscus Mutabilis (Plant) Rel Props:Reference:ISBN:9780387706375