1-ethyl-6-fluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

C38H45F2N3O8 — CID 22869510

IUPAC1-ethyl-6-fluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
SMILESCCn1c(C(O)C(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)C4(F)[C@@H](O)C[C@@]32C)c(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
InChIInChI=1S/C38H45F2N3O8/c1-5-43-26-17-27(42-12-10-41-11-13-42)25(39)16-22(26)31(46)29(34(49)50)30(43)32(47)33(48)38(51)19(2)14-24-23-7-6-20-15-21(44)8-9-35(20,3)37(23,40)28(45)18-36(24,38)4/h8-9,15-17,19,23-24,28,32,41,45,47,51H,5-7,10-14,18H2,1-4H3,(H,49,50)/t19-,23+,24+,28+,32?,35+,36+,37?,38+/m1/s1
InChIKeyQBYVFFPGWKTZOH-ZGJLQXLOSA-N
MW709.79 g/mol
LogP3.22
Rot. Bonds6

About 1-ethyl-6-fluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

1-ethyl-6-fluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid (PubChem CID 22869510) has the molecular formula C38H45F2N3O8 and a molecular weight of 709.79 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6-fluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
PubChem CID22869510
Molecular FormulaC38H45F2N3O8
Molecular Weight709.79 g/mol
Exact Mass709.32
IUPAC Name1-ethyl-6-fluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
SMILESCCn1c(C(O)C(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)C4(F)[C@@H](O)C[C@@]32C)c(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
InChIInChI=1S/C38H45F2N3O8/c1-5-43-26-17-27(42-12-10-41-11-13-42)25(39)16-22(26)31(46)29(34(49)50)30(43)32(47)33(48)38(51)19(2)14-24-23-7-6-20-15-21(44)8-9-35(20,3)37(23,40)28(45)18-36(24,38)4/h8-9,15-17,19,23-24,28,32,41,45,47,51H,5-7,10-14,18H2,1-4H3,(H,49,50)/t19-,23+,24+,28+,32?,35+,36+,37?,38+/m1/s1
InChIKeyQBYVFFPGWKTZOH-ZGJLQXLOSA-N
XLogP3.22
TPSA169.40 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.79
LogP ≤ 53.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 1-ethyl-6-fluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid
CID 22869509
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 90342392
(9R,10S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 146158766
1-ethyl-6-fluoro-2-[1-hydroxy-2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 22869508
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;propane
CID 90689368
(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 21140858
(8R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 175434953
(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;hydrochloride
CID 71082506
(8S,9S,10S,11R,13S,14S,16S,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 51432735
(8R,9S,10S,11S,13R,14R,16S,17S)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124935817
[2-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]oxidanium
CID 177352680
2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde
CID 23250104

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-6-fluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid (CID 22869510) is 1-ethyl-6-fluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6-fluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6-fluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid is CCn1c(C(O)C(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)C4(F)[C@@H](O)C[C@@]32C)c(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.
What is the InChIKey of 1-ethyl-6-fluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
The InChIKey is QBYVFFPGWKTZOH-ZGJLQXLOSA-N. The full InChI is InChI=1S/C38H45F2N3O8/c1-5-43-26-17-27(42-12-10-41-11-13-42)25(39)16-22(26)31(46)29(34(49)50)30(43)32(47)33(48)38(51)19(2)14-24-23-7-6-20-15-21(44)8-9-35(20,3)37(23,40)28(45)18-36(24,38)4/h8-9,15-17,19,23-24,28,32,41,45,47,51H,5-7,10-14,18H2,1-4H3,(H,49,50)/t19-,23+,24+,28+,32?,35+,36+,37?,38+/m1/s1.
What are the key properties of 1-ethyl-6-fluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
1-ethyl-6-fluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid has a molecular weight of 709.79 g/mol, XLogP of 3.22, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-fluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 22869510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).