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

C33H57N5O5 — CID 126640886

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

2-[2-(2-azidoethoxy)ethoxy]ethyl (4R)-4-[(3R,5R,10S,13R)-3-[[(2S)-2-aminopropanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 126640886) has the molecular formula C33H57N5O5 and a molecular weight of 603.85 g/mol. Its IUPAC name is 2-[2-(2-azidoethoxy)ethoxy]ethyl (4R)-4-[(3R,5R,10S,13R)-3-[[(2S)-2-aminopropanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: 2-[2-(2-azidoethoxy)ethoxy]ethyl (4R)-4-[(3R,5R,10S,13R)-3-[[(2S)-2-aminopropanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 126640886
• Molecular Formula: C33H57N5O5
• Molecular Weight: 603.85 g/mol
• Exact Mass: 603.44
• IUPAC Name: 2-[2-(2-azidoethoxy)ethoxy]ethyl (4R)-4-[(3R,5R,10S,13R)-3-[[(2S)-2-aminopropanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: C[C@H](N)C(=O)N[C@@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CCC4[C@H](C)CCC(=O)OCCOCCOCCN=[N+]=[N-])C3CC[C@@H]2C1
• InChI: InChI=1S/C33H57N5O5/c1-22(5-10-30(39)43-20-19-42-18-17-41-16-15-36-38-35)27-8-9-28-26-7-6-24-21-25(37-31(40)23(2)34)11-13-32(24,3)29(26)12-14-33(27,28)4/h22-29H,5-21,34H2,1-4H3,(H,37,40)/t22-,23+,24-,25-,26?,27?,28?,29?,32+,33-/m1/s1
• InChIKey: JYQDATGIBBVFAT-IIBFSSAHSA-N
• XLogP: 5.78
• TPSA: 148.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.85
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-(2-azidoethoxy)ethoxy]ethyl (4R)-4-[(3R,5R,10S,13R)-3-[[(2S)-2-aminopropanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 126640886) is 2-[2-(2-azidoethoxy)ethoxy]ethyl (4R)-4-[(3R,5R,10S,13R)-3-[[(2S)-2-aminopropanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

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

The canonical SMILES for 2-[2-(2-azidoethoxy)ethoxy]ethyl (4R)-4-[(3R,5R,10S,13R)-3-[[(2S)-2-aminopropanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is C[C@H](N)C(=O)N[C@@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CCC4[C@H](C)CCC(=O)OCCOCCOCCN=[N+]=[N-])C3CC[C@@H]2C1.

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

The InChIKey is JYQDATGIBBVFAT-IIBFSSAHSA-N. The full InChI is InChI=1S/C33H57N5O5/c1-22(5-10-30(39)43-20-19-42-18-17-41-16-15-36-38-35)27-8-9-28-26-7-6-24-21-25(37-31(40)23(2)34)11-13-32(24,3)29(26)12-14-33(27,28)4/h22-29H,5-21,34H2,1-4H3,(H,37,40)/t22-,23+,24-,25-,26?,27?,28?,29?,32+,33-/m1/s1.

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

2-[2-(2-azidoethoxy)ethoxy]ethyl (4R)-4-[(3R,5R,10S,13R)-3-[[(2S)-2-aminopropanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 603.85 g/mol, XLogP of 5.78, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-azidoethoxy)ethoxy]ethyl (4R)-4-[(3R,5R,10S,13R)-3-[[(2S)-2-aminopropanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 126640886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).