[2-[6-(4-chlorophenyl)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate

C31H35ClFNO5 — CID 123170143

IUPAC[2-[6-(4-chlorophenyl)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C12CN(c3ccc(Cl)cc3)CC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
InChIInChI=1S/C31H35ClFNO5/c1-18(35)39-16-27(38)30-17-34(22-7-5-21(32)6-8-22)15-20(30)13-25-24-9-4-19-12-23(36)10-11-28(19,2)31(24,33)26(37)14-29(25,30)3/h5-8,10-12,20,24-26,37H,4,9,13-17H2,1-3H3
InChIKeyFGJARFQQQXFDRR-UHFFFAOYSA-N
MW556.07 g/mol
LogP4.88
Rot. Bonds4

About [2-[6-(4-chlorophenyl)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate

[2-[6-(4-chlorophenyl)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate (PubChem CID 123170143) has the molecular formula C31H35ClFNO5 and a molecular weight of 556.07 g/mol. Its IUPAC name is [2-[6-(4-chlorophenyl)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[6-(4-chlorophenyl)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
PubChem CID123170143
Molecular FormulaC31H35ClFNO5
Molecular Weight556.07 g/mol
Exact Mass555.22
IUPAC Name[2-[6-(4-chlorophenyl)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C12CN(c3ccc(Cl)cc3)CC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
InChIInChI=1S/C31H35ClFNO5/c1-18(35)39-16-27(38)30-17-34(22-7-5-21(32)6-8-22)15-20(30)13-25-24-9-4-19-12-23(36)10-11-28(19,2)31(24,33)26(37)14-29(25,30)3/h5-8,10-12,20,24-26,37H,4,9,13-17H2,1-3H3
InChIKeyFGJARFQQQXFDRR-UHFFFAOYSA-N
XLogP4.88
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.07
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[6-(4-chlorophenyl)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6-(4-methoxyphenyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 67352786
[2-[(8R,9R,10S,11S,13S,14R,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51397658
[2-[(9R,11S)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 9563
[2-[(8S,10S,11S,13S,14S,16S,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-oxoethyl] acetate
CID 91884660
[2-[(8S,9R,10S,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-oxoethyl] acetate
CID 5284539
ethane;[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-oxoethyl] acetate
CID 123133941
[2-[(8S,10S,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-oxoethyl] acetate
CID 91365153
[2-[(8S,9S,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-oxoethyl] acetate
CID 12526634
[2-[(1S,2S,4S,8R,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 99565271
[2-[(1S,2S,4R,8S,9R,11S,12R,13R)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 124916985
[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 59986103
[2-[(8S,9R,10R,11S,13S,14S,16R,17S)-16-acetyloxy-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 172873946

Frequently Asked Questions

What is the IUPAC name of [2-[6-(4-chlorophenyl)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[6-(4-chlorophenyl)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate (CID 123170143) is [2-[6-(4-chlorophenyl)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[6-(4-chlorophenyl)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[6-(4-chlorophenyl)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)C12CN(c3ccc(Cl)cc3)CC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C.
What is the InChIKey of [2-[6-(4-chlorophenyl)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?
The InChIKey is FGJARFQQQXFDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClFNO5/c1-18(35)39-16-27(38)30-17-34(22-7-5-21(32)6-8-22)15-20(30)13-25-24-9-4-19-12-23(36)10-11-28(19,2)31(24,33)26(37)14-29(25,30)3/h5-8,10-12,20,24-26,37H,4,9,13-17H2,1-3H3.
What are the key properties of [2-[6-(4-chlorophenyl)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?
[2-[6-(4-chlorophenyl)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate has a molecular weight of 556.07 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(4-chlorophenyl)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 123170143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).