Capitasterone
PubChem CID: 70697320
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| Compound Synonyms | Capitasterone, CHEMBL2087161 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(CC2CCC3C2CCC2C4CCCCC4C(C)CC32)C1 |
| Np Classifier Class | Ecdysteroids, Ergostane steroids |
| Deep Smiles | CCCC[C@@H]OC=O)C6C))))[C@@][C@H]CC[C@@][C@]5C)CC[C@H]C6=CC=O)[C@H][C@]6C)C[C@H]O)[C@@H]C6)O)))))))))))))O)))))O)C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCCC(CC2CCC3C2CCC2C4CCCCC4C(O)CC32)O1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 977.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (6R)-4-ethyl-6-[(1R)-1-hydroxy-1-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyloxan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H44O7 |
| Scaffold Graph Node Bond Level | O=C1CCCC(CC2CCC3C4=CC(=O)C5CCCCC5C4CCC23)O1 |
| Inchi Key | GGAHWMQNGYKGTF-KPFQKXPQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | capitasterone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=CC(C)=O, CO |
| Compound Name | Capitasterone |
| Exact Mass | 504.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 504.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H44O7/c1-6-16-11-24(36-25(33)15(16)2)28(5,34)23-8-10-29(35)18-12-20(30)19-13-21(31)22(32)14-26(19,3)17(18)7-9-27(23,29)4/h12,15-17,19,21-24,31-32,34-35H,6-11,13-14H2,1-5H3/t15?,16?,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1 |
| Smiles | CCC1C[C@@H](OC(=O)C1C)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Cyathula Capitata (Plant) Rel Props:Reference:ISBN:9788185042114