2-[6-[(11S,13S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexylamino]ethyl N-[3-[4-[2-chloroethyl(2-methoxyethyl)amino]phenyl]propyl]carbamate

C41H62ClN3O5 — CID 11204832

About 2-[6-[(11S,13S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexylamino]ethyl N-[3-[4-[2-chloroethyl(2-methoxyethyl)amino]phenyl]propyl]carbamate

2-[6-[(11S,13S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexylamino]ethyl N-[3-[4-[2-chloroethyl(2-methoxyethyl)amino]phenyl]propyl]carbamate (PubChem CID 11204832) has the molecular formula C41H62ClN3O5 and a molecular weight of 712.42 g/mol. Its IUPAC name is 2-[6-[(11S,13S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexylamino]ethyl N-[3-[4-[2-chloroethyl(2-methoxyethyl)amino]phenyl]propyl]carbamate.

Molecular Properties

• Compound Name: 2-[6-[(11S,13S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexylamino]ethyl N-[3-[4-[2-chloroethyl(2-methoxyethyl)amino]phenyl]propyl]carbamate
• PubChem CID: 11204832
• Molecular Formula: C41H62ClN3O5
• Molecular Weight: 712.42 g/mol
• Exact Mass: 711.44
• IUPAC Name: 2-[6-[(11S,13S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexylamino]ethyl N-[3-[4-[2-chloroethyl(2-methoxyethyl)amino]phenyl]propyl]carbamate
• SMILES: COCCN(CCCl)c1ccc(CCCNC(=O)OCCNCCCCCC[C@H]2C[C@@]3(C)C(CC[C@@H]3O)C3CCC4=CC(=O)CCC4=C32)cc1
• InChI: InChI=1S/C41H62ClN3O5/c1-41-29-32(39-35-17-15-34(46)28-31(35)12-16-36(39)37(41)18-19-38(41)47)9-5-3-4-6-21-43-23-26-50-40(48)44-22-7-8-30-10-13-33(14-11-30)45(24-20-42)25-27-49-2/h10-11,13-14,28,32,36-38,43,47H,3-9,12,15-27,29H2,1-2H3,(H,44,48)/t32-,36?,37?,38-,41-/m0/s1
• InChIKey: AOTYLGBAXFEDLC-MTYAQSDXSA-N
• XLogP: 7.37
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.42
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(11S,13S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexylamino]ethyl N-[3-[4-[2-chloroethyl(2-methoxyethyl)amino]phenyl]propyl]carbamate?

The IUPAC name of 2-[6-[(11S,13S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexylamino]ethyl N-[3-[4-[2-chloroethyl(2-methoxyethyl)amino]phenyl]propyl]carbamate (CID 11204832) is 2-[6-[(11S,13S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexylamino]ethyl N-[3-[4-[2-chloroethyl(2-methoxyethyl)amino]phenyl]propyl]carbamate.

What is the SMILES notation for 2-[6-[(11S,13S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexylamino]ethyl N-[3-[4-[2-chloroethyl(2-methoxyethyl)amino]phenyl]propyl]carbamate?

The canonical SMILES for 2-[6-[(11S,13S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexylamino]ethyl N-[3-[4-[2-chloroethyl(2-methoxyethyl)amino]phenyl]propyl]carbamate is COCCN(CCCl)c1ccc(CCCNC(=O)OCCNCCCCCC[C@H]2C[C@@]3(C)C(CC[C@@H]3O)C3CCC4=CC(=O)CCC4=C32)cc1.

What is the InChIKey of 2-[6-[(11S,13S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexylamino]ethyl N-[3-[4-[2-chloroethyl(2-methoxyethyl)amino]phenyl]propyl]carbamate?

The InChIKey is AOTYLGBAXFEDLC-MTYAQSDXSA-N. The full InChI is InChI=1S/C41H62ClN3O5/c1-41-29-32(39-35-17-15-34(46)28-31(35)12-16-36(39)37(41)18-19-38(41)47)9-5-3-4-6-21-43-23-26-50-40(48)44-22-7-8-30-10-13-33(14-11-30)45(24-20-42)25-27-49-2/h10-11,13-14,28,32,36-38,43,47H,3-9,12,15-27,29H2,1-2H3,(H,44,48)/t32-,36?,37?,38-,41-/m0/s1.

What are the key properties of 2-[6-[(11S,13S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexylamino]ethyl N-[3-[4-[2-chloroethyl(2-methoxyethyl)amino]phenyl]propyl]carbamate?

2-[6-[(11S,13S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexylamino]ethyl N-[3-[4-[2-chloroethyl(2-methoxyethyl)amino]phenyl]propyl]carbamate has a molecular weight of 712.42 g/mol, XLogP of 7.37, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(11S,13S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexylamino]ethyl N-[3-[4-[2-chloroethyl(2-methoxyethyl)amino]phenyl]propyl]carbamate is sourced from PubChem (CID 11204832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).