5alpha-Stigmastane-3,6-dione
PubChem CID: 13992092
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| Compound Synonyms | 5alpha-Stigmastane-3,6-dione, 22149-69-5, Stigmastane-3,6-dione, Stigmastane-3,6-dione,(5.a, (5, A)-Stigmastane-3,6-dione, (5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione, 5alpha-Stigmastan-3,6-dione, 5.alpha.-Stigmastane-3,6-dione, Stigmastane-3,6-dione, (5.alpha.)-, ZJ56JQ4CVD, Stigmastane-3,6-dione #, 5alpha-Stigmast-3,6-dione, SCHEMBL2528969, (5??)-Stigmastane-3,6-dione, DTXSID80944796, (5alpha)-Stigmastane-3,6-dione, HMMVBUVVQLUGQA-UMQMBAGDSA-N, HY-N1203, Stigmastane-3,6-dione, (5alpha)-, (24R)-5alpha-Stigmastan-3,6-dione, AKOS040762377, (24R)-5alpha-Stigmastane-3,6-dione, PD164885, CS-0016590, (5)-Stigmastane-3,6-dione, (24R)-5-Stigmastan-3,6-dione, (24R)-5-Stigmastane-3,6-dione, 5-Stigmast-3,6-dione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C1)C(C)CC1C3CCCC3CCC21 |
| Np Classifier Class | Cholestane steroids, Stigmastane steroids |
| Deep Smiles | CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=O)[C@@H][C@]6C)CCC=O)C6)))))))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2C(C1)C(O)CC1C3CCCC3CCC21 |
| Classyfire Subclass | Stigmastanes and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 695.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H48O2 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(C1)C(=O)CC1C3CCCC3CCC21 |
| Inchi Key | HMMVBUVVQLUGQA-UMQMBAGDSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 5alpha-stigmastane-3,6-dione |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 5alpha-Stigmastane-3,6-dione |
| Exact Mass | 428.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 428.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3/t19-,20-,22+,23-,24+,25+,26-,28-,29-/m1/s1 |
| Smiles | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CCC(=O)C4)C)C)C(C)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 Aristolochia Indica (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Boehmeria Macrophylla (Plant) Rel Props:Reference:ISBN:9788172360481