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

C37H44FN3O8 — CID 22869508

IUPAC1-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
SMILESCCn1c(C(O)C(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)c(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
InChIInChI=1S/C37H44FN3O8/c1-4-41-25-17-26(40-13-11-39-12-14-40)24(38)16-22(25)31(44)28(34(47)48)30(41)32(45)33(46)37(49)10-8-23-21-6-5-19-15-20(42)7-9-35(19,2)29(21)27(43)18-36(23,37)3/h15-17,21,23,29,32,39,45,49H,4-14,18H2,1-3H3,(H,47,48)/t21-,23-,29+,32?,35-,36-,37-/m0/s1
InChIKeyHTXUFFIOJLZZKA-PUVAOKBWSA-N
MW677.77 g/mol
LogP3.31
Rot. Bonds6

About 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

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 (PubChem CID 22869508) has the molecular formula C37H44FN3O8 and a molecular weight of 677.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID22869508
Molecular FormulaC37H44FN3O8
Molecular Weight677.77 g/mol
Exact Mass677.31
IUPAC Name1-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
SMILESCCn1c(C(O)C(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)c(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
InChIInChI=1S/C37H44FN3O8/c1-4-41-25-17-26(40-13-11-39-12-14-40)24(38)16-22(25)31(44)28(34(47)48)30(41)32(45)33(46)37(49)10-8-23-21-6-5-19-15-20(42)7-9-35(19,2)29(21)27(43)18-36(23,37)3/h15-17,21,23,29,32,39,45,49H,4-14,18H2,1-3H3,(H,47,48)/t21-,23-,29+,32?,35-,36-,37-/m0/s1
InChIKeyHTXUFFIOJLZZKA-PUVAOKBWSA-N
XLogP3.31
TPSA166.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.77
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(C(O)C(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=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-[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?
The InChIKey is HTXUFFIOJLZZKA-PUVAOKBWSA-N. The full InChI is InChI=1S/C37H44FN3O8/c1-4-41-25-17-26(40-13-11-39-12-14-40)24(38)16-22(25)31(44)28(34(47)48)30(41)32(45)33(46)37(49)10-8-23-21-6-5-19-15-20(42)7-9-35(19,2)29(21)27(43)18-36(23,37)3/h15-17,21,23,29,32,39,45,49H,4-14,18H2,1-3H3,(H,47,48)/t21-,23-,29+,32?,35-,36-,37-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 677.77 g/mol, XLogP of 3.31, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22869508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).