methyl (2S)-2-amino-5-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]-5-oxopentanoate

C34H42N2O5 — CID 59915842

About methyl (2S)-2-amino-5-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]-5-oxopentanoate

methyl (2S)-2-amino-5-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]-5-oxopentanoate (PubChem CID 59915842) has the molecular formula C34H42N2O5 and a molecular weight of 558.72 g/mol. Its IUPAC name is methyl (2S)-2-amino-5-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-amino-5-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]-5-oxopentanoate
• PubChem CID: 59915842
• Molecular Formula: C34H42N2O5
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.31
• IUPAC Name: methyl (2S)-2-amino-5-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]-5-oxopentanoate
• SMILES: CC#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CC[C@H](N)C(=O)OC)cc3)C[C@@]21C
• InChI: InChI=1S/C34H42N2O5/c1-5-17-34(40)18-16-28-26-12-8-22-19-24(37)11-13-25(22)31(26)27(20-33(28,34)2)21-6-9-23(10-7-21)36(3)30(38)15-14-29(35)32(39)41-4/h6-7,9-10,19,26-29,40H,8,11-16,18,20,35H2,1-4H3/t26?,27-,28?,29+,33+,34+/m1/s1
• InChIKey: LECOXNDAUSWWRR-HKDDUJBASA-N
• XLogP: 4.58
• TPSA: 109.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-5-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]-5-oxopentanoate?

The IUPAC name of methyl (2S)-2-amino-5-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]-5-oxopentanoate (CID 59915842) is methyl (2S)-2-amino-5-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]-5-oxopentanoate.

What is the SMILES notation for methyl (2S)-2-amino-5-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]-5-oxopentanoate?

The canonical SMILES for methyl (2S)-2-amino-5-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]-5-oxopentanoate is CC#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CC[C@H](N)C(=O)OC)cc3)C[C@@]21C.

What is the InChIKey of methyl (2S)-2-amino-5-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]-5-oxopentanoate?

The InChIKey is LECOXNDAUSWWRR-HKDDUJBASA-N. The full InChI is InChI=1S/C34H42N2O5/c1-5-17-34(40)18-16-28-26-12-8-22-19-24(37)11-13-25(22)31(26)27(20-33(28,34)2)21-6-9-23(10-7-21)36(3)30(38)15-14-29(35)32(39)41-4/h6-7,9-10,19,26-29,40H,8,11-16,18,20,35H2,1-4H3/t26?,27-,28?,29+,33+,34+/m1/s1.

What are the key properties of methyl (2S)-2-amino-5-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]-5-oxopentanoate?

methyl (2S)-2-amino-5-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]-5-oxopentanoate has a molecular weight of 558.72 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-amino-5-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]-5-oxopentanoate is sourced from PubChem (CID 59915842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).