(3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[(4-nitrobenzoyl)amino]-4-oxobutanoic acid

C41H59N5O11 — CID 135311687

About (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[(4-nitrobenzoyl)amino]-4-oxobutanoic acid

(3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[(4-nitrobenzoyl)amino]-4-oxobutanoic acid (PubChem CID 135311687) has the molecular formula C41H59N5O11 and a molecular weight of 797.95 g/mol. Its IUPAC name is (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[(4-nitrobenzoyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[(4-nitrobenzoyl)amino]-4-oxobutanoic acid
• PubChem CID: 135311687
• Molecular Formula: C41H59N5O11
• Molecular Weight: 797.95 g/mol
• Exact Mass: 797.42
• IUPAC Name: (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[(4-nitrobenzoyl)amino]-4-oxobutanoic acid
• SMILES: CC(CCC(=O)OCCOCCOCCN=[N+]=[N-])C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)c5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C41H59N5O11/c1-26(4-13-37(49)56-23-22-55-21-20-54-19-18-43-45-42)32-11-12-33-31-10-7-28-24-30(14-16-40(28,2)34(31)15-17-41(32,33)3)57-39(51)35(25-36(47)48)44-38(50)27-5-8-29(9-6-27)46(52)53/h5-6,8-9,26,28,30-35H,4,7,10-25H2,1-3H3,(H,44,50)(H,47,48)/t26?,28-,30-,31+,32?,33+,34+,35+,40+,41-/m1/s1
• InChIKey: LKFGBYGBWFZKON-OGQSAJDFSA-N
• XLogP: 7.04
• TPSA: 229.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.95
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[(4-nitrobenzoyl)amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[(4-nitrobenzoyl)amino]-4-oxobutanoic acid (CID 135311687) is (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[(4-nitrobenzoyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[(4-nitrobenzoyl)amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[(4-nitrobenzoyl)amino]-4-oxobutanoic acid is CC(CCC(=O)OCCOCCOCCN=[N+]=[N-])C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)c5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[(4-nitrobenzoyl)amino]-4-oxobutanoic acid?

The InChIKey is LKFGBYGBWFZKON-OGQSAJDFSA-N. The full InChI is InChI=1S/C41H59N5O11/c1-26(4-13-37(49)56-23-22-55-21-20-54-19-18-43-45-42)32-11-12-33-31-10-7-28-24-30(14-16-40(28,2)34(31)15-17-41(32,33)3)57-39(51)35(25-36(47)48)44-38(50)27-5-8-29(9-6-27)46(52)53/h5-6,8-9,26,28,30-35H,4,7,10-25H2,1-3H3,(H,44,50)(H,47,48)/t26?,28-,30-,31+,32?,33+,34+,35+,40+,41-/m1/s1.

What are the key properties of (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[(4-nitrobenzoyl)amino]-4-oxobutanoic acid?

(3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[(4-nitrobenzoyl)amino]-4-oxobutanoic acid has a molecular weight of 797.95 g/mol, XLogP of 7.04, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[(4-nitrobenzoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 135311687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).