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

C43H57N7O7 — CID 160790965

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

2-(2-azidoethoxy)ethyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-3-[[(2S)-3-(4-nitro-2,1,3-benzoxadiazol-7-yl)-2-phenylpropanoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 160790965) has the molecular formula C43H57N7O7 and a molecular weight of 783.97 g/mol. Its IUPAC name is 2-(2-azidoethoxy)ethyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-3-[[(2S)-3-(4-nitro-2,1,3-benzoxadiazol-7-yl)-2-phenylpropanoyl]amino]-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-azidoethoxy)ethyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-3-[[(2S)-3-(4-nitro-2,1,3-benzoxadiazol-7-yl)-2-phenylpropanoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 160790965
• Molecular Formula: C43H57N7O7
• Molecular Weight: 783.97 g/mol
• Exact Mass: 783.43
• IUPAC Name: 2-(2-azidoethoxy)ethyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-3-[[(2S)-3-(4-nitro-2,1,3-benzoxadiazol-7-yl)-2-phenylpropanoyl]amino]-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](CCC(=O)OCCOCCN=[N+]=[N-])C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](NC(=O)[C@@H](Cc5ccc([N+](=O)[O-])c6nonc56)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C43H57N7O7/c1-27(9-16-38(51)56-24-23-55-22-21-45-49-44)34-13-14-35-32-12-11-30-26-31(17-19-42(30,2)36(32)18-20-43(34,35)3)46-41(52)33(28-7-5-4-6-8-28)25-29-10-15-37(50(53)54)40-39(29)47-57-48-40/h4-8,10,15,27,30-36H,9,11-14,16-26H2,1-3H3,(H,46,52)/t27-,30-,31-,32+,33+,34?,35+,36+,42+,43-/m1/s1
• InChIKey: ACDWIAHQIOTDKF-OEFOPRQQSA-N
• XLogP: 8.89
• TPSA: 195.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.97
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 2-(2-azidoethoxy)ethyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-3-[[(2S)-3-(4-nitro-2,1,3-benzoxadiazol-7-yl)-2-phenylpropanoyl]amino]-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-azidoethoxy)ethyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-3-[[(2S)-3-(4-nitro-2,1,3-benzoxadiazol-7-yl)-2-phenylpropanoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 160790965) is 2-(2-azidoethoxy)ethyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-3-[[(2S)-3-(4-nitro-2,1,3-benzoxadiazol-7-yl)-2-phenylpropanoyl]amino]-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-azidoethoxy)ethyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-3-[[(2S)-3-(4-nitro-2,1,3-benzoxadiazol-7-yl)-2-phenylpropanoyl]amino]-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-azidoethoxy)ethyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-3-[[(2S)-3-(4-nitro-2,1,3-benzoxadiazol-7-yl)-2-phenylpropanoyl]amino]-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](CCC(=O)OCCOCCN=[N+]=[N-])C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](NC(=O)[C@@H](Cc5ccc([N+](=O)[O-])c6nonc56)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 2-(2-azidoethoxy)ethyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-3-[[(2S)-3-(4-nitro-2,1,3-benzoxadiazol-7-yl)-2-phenylpropanoyl]amino]-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 ACDWIAHQIOTDKF-OEFOPRQQSA-N. The full InChI is InChI=1S/C43H57N7O7/c1-27(9-16-38(51)56-24-23-55-22-21-45-49-44)34-13-14-35-32-12-11-30-26-31(17-19-42(30,2)36(32)18-20-43(34,35)3)46-41(52)33(28-7-5-4-6-8-28)25-29-10-15-37(50(53)54)40-39(29)47-57-48-40/h4-8,10,15,27,30-36H,9,11-14,16-26H2,1-3H3,(H,46,52)/t27-,30-,31-,32+,33+,34?,35+,36+,42+,43-/m1/s1.

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

2-(2-azidoethoxy)ethyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-3-[[(2S)-3-(4-nitro-2,1,3-benzoxadiazol-7-yl)-2-phenylpropanoyl]amino]-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 783.97 g/mol, XLogP of 8.89, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-azidoethoxy)ethyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-3-[[(2S)-3-(4-nitro-2,1,3-benzoxadiazol-7-yl)-2-phenylpropanoyl]amino]-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 160790965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).