N-[2-[3-[[4-[[(6S,9R)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]peroxy]phenyl]methyl]anilino]-2-oxoethyl]-2-[3-(methylamino)propanoylamino]propanamide

C43H52F2N4O9 — CID 166804957

About N-[2-[3-[[4-[[(6S,9R)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]peroxy]phenyl]methyl]anilino]-2-oxoethyl]-2-[3-(methylamino)propanoylamino]propanamide

N-[2-[3-[[4-[[(6S,9R)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]peroxy]phenyl]methyl]anilino]-2-oxoethyl]-2-[3-(methylamino)propanoylamino]propanamide (PubChem CID 166804957) has the molecular formula C43H52F2N4O9 and a molecular weight of 806.90 g/mol. Its IUPAC name is N-[2-[3-[[4-[[(6S,9R)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]peroxy]phenyl]methyl]anilino]-2-oxoethyl]-2-[3-(methylamino)propanoylamino]propanamide.

Molecular Properties

• Compound Name: N-[2-[3-[[4-[[(6S,9R)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]peroxy]phenyl]methyl]anilino]-2-oxoethyl]-2-[3-(methylamino)propanoylamino]propanamide
• PubChem CID: 166804957
• Molecular Formula: C43H52F2N4O9
• Molecular Weight: 806.90 g/mol
• Exact Mass: 806.37
• IUPAC Name: N-[2-[3-[[4-[[(6S,9R)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]peroxy]phenyl]methyl]anilino]-2-oxoethyl]-2-[3-(methylamino)propanoylamino]propanamide
• SMILES: CNCCC(=O)NC(C)C(=O)NCC(=O)Nc1cccc(Cc2ccc(OOC3(C(=O)CO)CCC4C5C[C@H](F)C6=CC(=O)C=CC6(C)[C@@]5(F)C(O)CC43C)cc2)c1
• InChI: InChI=1S/C43H52F2N4O9/c1-25(48-37(54)14-17-46-4)39(56)47-23-38(55)49-28-7-5-6-27(19-28)18-26-8-10-30(11-9-26)57-58-42(36(53)24-50)16-13-31-32-21-34(44)33-20-29(51)12-15-40(33,2)43(32,45)35(52)22-41(31,42)3/h5-12,15,19-20,25,31-32,34-35,46,50,52H,13-14,16-18,21-24H2,1-4H3,(H,47,56)(H,48,54)(H,49,55)/t25?,31?,32?,34-,35?,40?,41?,42?,43-/m0/s1
• InChIKey: HWYUUKQUXXDMTD-LSYVFCKMSA-N
• XLogP: 3.38
• TPSA: 192.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.90
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[4-[[(6S,9R)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]peroxy]phenyl]methyl]anilino]-2-oxoethyl]-2-[3-(methylamino)propanoylamino]propanamide?

The IUPAC name of N-[2-[3-[[4-[[(6S,9R)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]peroxy]phenyl]methyl]anilino]-2-oxoethyl]-2-[3-(methylamino)propanoylamino]propanamide (CID 166804957) is N-[2-[3-[[4-[[(6S,9R)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]peroxy]phenyl]methyl]anilino]-2-oxoethyl]-2-[3-(methylamino)propanoylamino]propanamide.

What is the SMILES notation for N-[2-[3-[[4-[[(6S,9R)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]peroxy]phenyl]methyl]anilino]-2-oxoethyl]-2-[3-(methylamino)propanoylamino]propanamide?

The canonical SMILES for N-[2-[3-[[4-[[(6S,9R)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]peroxy]phenyl]methyl]anilino]-2-oxoethyl]-2-[3-(methylamino)propanoylamino]propanamide is CNCCC(=O)NC(C)C(=O)NCC(=O)Nc1cccc(Cc2ccc(OOC3(C(=O)CO)CCC4C5C[C@H](F)C6=CC(=O)C=CC6(C)[C@@]5(F)C(O)CC43C)cc2)c1.

What is the InChIKey of N-[2-[3-[[4-[[(6S,9R)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]peroxy]phenyl]methyl]anilino]-2-oxoethyl]-2-[3-(methylamino)propanoylamino]propanamide?

The InChIKey is HWYUUKQUXXDMTD-LSYVFCKMSA-N. The full InChI is InChI=1S/C43H52F2N4O9/c1-25(48-37(54)14-17-46-4)39(56)47-23-38(55)49-28-7-5-6-27(19-28)18-26-8-10-30(11-9-26)57-58-42(36(53)24-50)16-13-31-32-21-34(44)33-20-29(51)12-15-40(33,2)43(32,45)35(52)22-41(31,42)3/h5-12,15,19-20,25,31-32,34-35,46,50,52H,13-14,16-18,21-24H2,1-4H3,(H,47,56)(H,48,54)(H,49,55)/t25?,31?,32?,34-,35?,40?,41?,42?,43-/m0/s1.

What are the key properties of N-[2-[3-[[4-[[(6S,9R)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]peroxy]phenyl]methyl]anilino]-2-oxoethyl]-2-[3-(methylamino)propanoylamino]propanamide?

N-[2-[3-[[4-[[(6S,9R)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]peroxy]phenyl]methyl]anilino]-2-oxoethyl]-2-[3-(methylamino)propanoylamino]propanamide has a molecular weight of 806.90 g/mol, XLogP of 3.38, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[[4-[[(6S,9R)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]peroxy]phenyl]methyl]anilino]-2-oxoethyl]-2-[3-(methylamino)propanoylamino]propanamide is sourced from PubChem (CID 166804957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).