4-ethyl-N-[2-[[2-[2-[1-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)propylidene]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-N'-(2-hydroxypropyl)-2,2,4-trimethylpentanediamide

C40H62FN5O8 — CID 58004481

About 4-ethyl-N-[2-[[2-[2-[1-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)propylidene]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-N'-(2-hydroxypropyl)-2,2,4-trimethylpentanediamide

4-ethyl-N-[2-[[2-[2-[1-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)propylidene]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-N'-(2-hydroxypropyl)-2,2,4-trimethylpentanediamide (PubChem CID 58004481) has the molecular formula C40H62FN5O8 and a molecular weight of 759.96 g/mol. Its IUPAC name is 4-ethyl-N-[2-[[2-[2-[1-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)propylidene]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-N'-(2-hydroxypropyl)-2,2,4-trimethylpentanediamide.

Molecular Properties

• Compound Name: 4-ethyl-N-[2-[[2-[2-[1-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)propylidene]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-N'-(2-hydroxypropyl)-2,2,4-trimethylpentanediamide
• PubChem CID: 58004481
• Molecular Formula: C40H62FN5O8
• Molecular Weight: 759.96 g/mol
• Exact Mass: 759.46
• IUPAC Name: 4-ethyl-N-[2-[[2-[2-[1-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)propylidene]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-N'-(2-hydroxypropyl)-2,2,4-trimethylpentanediamide
• SMILES: CCC(=NNC(=O)CNC(=O)CNC(=O)C(C)(C)CC(C)(CC)C(=O)NCC(C)O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
• InChI: InChI=1S/C40H62FN5O8/c1-10-29(45-46-32(51)21-42-31(50)20-44-33(52)35(5,6)22-36(7,11-2)34(53)43-19-24(4)47)40(54)23(3)16-28-27-13-12-25-17-26(48)14-15-37(25,8)39(27,41)30(49)18-38(28,40)9/h14-15,17,23-24,27-28,30,47,49,54H,10-13,16,18-22H2,1-9H3,(H,42,50)(H,43,53)(H,44,52)(H,46,51)
• InChIKey: FOPUDCGDJRVFOZ-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 206.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.96
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[2-[[2-[2-[1-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)propylidene]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-N'-(2-hydroxypropyl)-2,2,4-trimethylpentanediamide?

The IUPAC name of 4-ethyl-N-[2-[[2-[2-[1-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)propylidene]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-N'-(2-hydroxypropyl)-2,2,4-trimethylpentanediamide (CID 58004481) is 4-ethyl-N-[2-[[2-[2-[1-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)propylidene]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-N'-(2-hydroxypropyl)-2,2,4-trimethylpentanediamide.

What is the SMILES notation for 4-ethyl-N-[2-[[2-[2-[1-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)propylidene]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-N'-(2-hydroxypropyl)-2,2,4-trimethylpentanediamide?

The canonical SMILES for 4-ethyl-N-[2-[[2-[2-[1-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)propylidene]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-N'-(2-hydroxypropyl)-2,2,4-trimethylpentanediamide is CCC(=NNC(=O)CNC(=O)CNC(=O)C(C)(C)CC(C)(CC)C(=O)NCC(C)O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C.

What is the InChIKey of 4-ethyl-N-[2-[[2-[2-[1-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)propylidene]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-N'-(2-hydroxypropyl)-2,2,4-trimethylpentanediamide?

The InChIKey is FOPUDCGDJRVFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62FN5O8/c1-10-29(45-46-32(51)21-42-31(50)20-44-33(52)35(5,6)22-36(7,11-2)34(53)43-19-24(4)47)40(54)23(3)16-28-27-13-12-25-17-26(48)14-15-37(25,8)39(27,41)30(49)18-38(28,40)9/h14-15,17,23-24,27-28,30,47,49,54H,10-13,16,18-22H2,1-9H3,(H,42,50)(H,43,53)(H,44,52)(H,46,51).

What are the key properties of 4-ethyl-N-[2-[[2-[2-[1-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)propylidene]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-N'-(2-hydroxypropyl)-2,2,4-trimethylpentanediamide?

4-ethyl-N-[2-[[2-[2-[1-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)propylidene]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-N'-(2-hydroxypropyl)-2,2,4-trimethylpentanediamide has a molecular weight of 759.96 g/mol, XLogP of 2.78, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-N-[2-[[2-[2-[1-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)propylidene]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-N'-(2-hydroxypropyl)-2,2,4-trimethylpentanediamide is sourced from PubChem (CID 58004481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).