Formocortal
PubChem CID: 289085
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| Compound Synonyms | FORMOCORTAL, Fluderma, 2825-60-7, Deflamene, Fluoroformylon, Fluoroformylone, Cutisterol, Cortocin F, Formoftil, Formocortalum, Cortocin-F, FI 6341, Formocortalum [INN-Latin], Deflamene (TN), NSC 150527, NSC-150527, Formocortal [USAN:INN:BAN], 8E21R0Z4M5, FORMOCORTAL [MI], EINECS 220-584-2, FORMOCORTAL [INN], FORMOCORTAL [USAN], FORMOCORTAL [MART.], Deflamin, FORMOCORTAL [WHO-DD], DTXSID00895059, [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-16-(2-chloroethoxy)-12-fluoro-19-formyl-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate, 3-(2-Chloroethoxy)-9-fluoro-11beta,16alpha,17,21-tetrahydroxy-20-oxo-pregna-3,5-diene-6-carboxaldehyde, cyclic 16,17-acetal with acetone, 21-acetate, Formocortalum (INN-Latin), FORMOCORTAL (MART.), 3-(2'-Chloroethoxy)-6-formyl-9alpha-fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregna-3,5-diene-20-one 16,17-acetonide, 21-acetate, 3-(2-Chloroethoxy)-6-formyl-9alpha-fluoropregna-3,5-diene-11beta,16alpha,17,21-tetrol-20-one 21-acetate, 3-(2-Chloroethoxy)-9alpha-fluoro-6-formyl-11beta,21-dihydroxy-16alpha,17alpha-isopropylidenedioxypregna-3,5-dien-20-one, Pregna-3,5-diene-6-carboxaldehyde, 21-(acetyloxy)-3-(2-chloroethoxy)-9-fluoro-11-hydroxy-16,17-((1-methylethylidene)bis(oxy))-20-oxo-, (11beta,16alpha)-, PREGNA-3,5-DIENE-6-CARBOXALDEHYDE, 21-(ACETYLOXY)-3-(2-CHLOROETHOXY)-9-FLUORO-11-HYDROXY-16,17-((1-METHYLETHYLIDENE)BIS(OXY))-20-OXO-, (11.BETA.,16.ALPHA.)-, Pregna-3,5-diene-6-carboxaldehyde, 3-(2-chloroethoxy)-9-fluoro-11-beta,16-alpha,17,21-tetrahydroxy-20-oxo-, cyclic 16,17-acetal with acetone, 21-acetate, Pregna-3,5-diene-6-carboxaldehyde, 3-(2-chloroethoxy)-9-fluoro-11beta,16alpha,17,21-tetrahydroxy-20-oxo-, cyclic 16,17-acetal with acetone, 21-acetate, UNII-8E21R0Z4M5, NSC150527, 2-((1S,2S,4R,8S,9S,11S,12R,13S)-16-(2-chloroethoxy)-12-fluoro-19-formyl-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo(10.8.0.0^(2,9).0^(4,8).0^(13,18))icosa-16,18-dien-8-yl)-2-oxoethyl acetate, 2-[(1S,2S,4R,8S,9S,11S,12R,13S)-16-(2-chloroethoxy)-12-fluoro-19-formyl-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-16,18-dien-8-yl]-2-oxoethyl acetate, Formocortal (USAN/INN), SCHEMBL4353, CHEMBL1989587, S01BA12, CHEBI:135834, QNXUUBBKHBYRFW-QWAPGEGQSA-N, DTXCID401324617, DB13664, NCI60_001051, NS00049381, D04244, 220-584-2, 3-(2-CHLOROETHOXY)-9-FLUORO-11.BETA.,16.ALPHA.,17,21-TETRAHYDROXY-20-OXO-PREGNA-3,5-DIENE-6-CARBOXALDEHYDE, CYCLIC 16,17-ACETAL WITH ACETONE, 21-ACETATE, 3-(2-Chloroethoxy)-9-fluoro-11.beta.,17,21-tetrahydroxy-20-oxopregna-3,5-diene-6-carboxaldehyde, cyclic 16,17-acetal with acetone, 21-acetate, Pregna-3, 21-(acetyloxy)-3-(2-chloroethoxy)-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-20-oxo-, (11.beta.,16.alpha.)-, Pregna-3, 3-(2-chloroethoxy)-9-fluoro-11.beta.,16.alpha.,17,21-tetrahydroxy-20-oxo-, cyclic 16,17-acetal with acetone, 21-acetate, Pregna-3, 3-(2-chloroethoxy)-9-fluoro-11b,16a,17,21-tetrahydroxy-20-oxo-, cyclic 16,17-acetal with acetone, 21-acetate, Pregna-3,5-diene-6-carboxaldehyde, 3-(2-chloroethoxy)-9-fluoro-11beta,16alpha,17,21-tetrahydroxy-20-oxo-, cyclic 16,17-acetal with acetone, 21-acetate (8CI) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CC21 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | ClCCOC=CC=CC=O))C[C@@H][C@][C@]6CC%10))C))F)[C@@H]O)C[C@][C@H]6C[C@@H][C@]5OCO5)C)C)))C=O)COC=O)C)))))))))C |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C1CC1OCOC12 |
| Classyfire Subclass | Pregnane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-16-(2-chloroethoxy)-12-fluoro-19-formyl-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H38ClFO8 |
| Scaffold Graph Node Bond Level | C1=CC2=CCC3C(CCC4C3CC3OCOC34)C2CC1 |
| Inchi Key | QNXUUBBKHBYRFW-QWAPGEGQSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | formocortal, kutkisterol |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CC1(C)OCCO1, CCl, CF, CO, COC(C)=CC(C)=C(C)C=O, COC(C)=O |
| Compound Name | Formocortal |
| Exact Mass | 568.224 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.224 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 569.1 |
| Gi Absorption | True |
| 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/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21-,22-,24+,26-,27-,28-,29+/m0/s1 |
| Smiles | CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3CC(=C5[C@@]4(CCC(=C5)OCCCl)C)C=O)F)O)C)OC(O2)(C)C |
| 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 Picrorhiza Kurroa (Plant) Rel Props:Reference:ISBN:9788172361266; ISBN:9788172361792