[2-[(6S,8S,9R,10S,11S,13S,17R)-17-(4-chloro-N-methylanilino)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N,N-dimethylcarbamate

C31H37ClF2N2O6 — CID 144587609

About [2-[(6S,8S,9R,10S,11S,13S,17R)-17-(4-chloro-N-methylanilino)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N,N-dimethylcarbamate

[2-[(6S,8S,9R,10S,11S,13S,17R)-17-(4-chloro-N-methylanilino)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N,N-dimethylcarbamate (PubChem CID 144587609) has the molecular formula C31H37ClF2N2O6 and a molecular weight of 607.09 g/mol. Its IUPAC name is [2-[(6S,8S,9R,10S,11S,13S,17R)-17-(4-chloro-N-methylanilino)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [2-[(6S,8S,9R,10S,11S,13S,17R)-17-(4-chloro-N-methylanilino)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N,N-dimethylcarbamate
• PubChem CID: 144587609
• Molecular Formula: C31H37ClF2N2O6
• Molecular Weight: 607.09 g/mol
• Exact Mass: 606.23
• IUPAC Name: [2-[(6S,8S,9R,10S,11S,13S,17R)-17-(4-chloro-N-methylanilino)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N,N-dimethylcarbamate
• SMILES: CN(C)C(=O)OCC(=O)[C@@]1(ON(C)c2ccc(Cl)cc2)CCC2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C31H37ClF2N2O6/c1-28-12-10-20(37)14-23(28)24(33)15-22-21-11-13-30(26(39)17-41-27(40)35(3)4,29(21,2)16-25(38)31(22,28)34)42-36(5)19-8-6-18(32)7-9-19/h6-10,12,14,21-22,24-25,38H,11,13,15-17H2,1-5H3/t21?,22-,24-,25-,28-,29-,30-,31-/m0/s1
• InChIKey: SACXYYAMUNDSGA-NIJRQXHGSA-N
• XLogP: 5.03
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.09
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(6S,8S,9R,10S,11S,13S,17R)-17-(4-chloro-N-methylanilino)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N,N-dimethylcarbamate?

The IUPAC name of [2-[(6S,8S,9R,10S,11S,13S,17R)-17-(4-chloro-N-methylanilino)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N,N-dimethylcarbamate (CID 144587609) is [2-[(6S,8S,9R,10S,11S,13S,17R)-17-(4-chloro-N-methylanilino)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N,N-dimethylcarbamate.

What is the SMILES notation for [2-[(6S,8S,9R,10S,11S,13S,17R)-17-(4-chloro-N-methylanilino)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N,N-dimethylcarbamate?

The canonical SMILES for [2-[(6S,8S,9R,10S,11S,13S,17R)-17-(4-chloro-N-methylanilino)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N,N-dimethylcarbamate is CN(C)C(=O)OCC(=O)[C@@]1(ON(C)c2ccc(Cl)cc2)CCC2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.

What is the InChIKey of [2-[(6S,8S,9R,10S,11S,13S,17R)-17-(4-chloro-N-methylanilino)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N,N-dimethylcarbamate?

The InChIKey is SACXYYAMUNDSGA-NIJRQXHGSA-N. The full InChI is InChI=1S/C31H37ClF2N2O6/c1-28-12-10-20(37)14-23(28)24(33)15-22-21-11-13-30(26(39)17-41-27(40)35(3)4,29(21,2)16-25(38)31(22,28)34)42-36(5)19-8-6-18(32)7-9-19/h6-10,12,14,21-22,24-25,38H,11,13,15-17H2,1-5H3/t21?,22-,24-,25-,28-,29-,30-,31-/m0/s1.

What are the key properties of [2-[(6S,8S,9R,10S,11S,13S,17R)-17-(4-chloro-N-methylanilino)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N,N-dimethylcarbamate?

[2-[(6S,8S,9R,10S,11S,13S,17R)-17-(4-chloro-N-methylanilino)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N,N-dimethylcarbamate has a molecular weight of 607.09 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6S,8S,9R,10S,11S,13S,17R)-17-(4-chloro-N-methylanilino)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N,N-dimethylcarbamate is sourced from PubChem (CID 144587609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).