(4S)-5-[[(3R,5R,10S,13R)-17-[(2R)-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]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-5-oxopentanoic acid

C41H60N8O10 — CID 126622762

About (4S)-5-[[(3R,5R,10S,13R)-17-[(2R)-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]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-5-oxopentanoic acid

(4S)-5-[[(3R,5R,10S,13R)-17-[(2R)-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]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-5-oxopentanoic acid (PubChem CID 126622762) has the molecular formula C41H60N8O10 and a molecular weight of 824.98 g/mol. Its IUPAC name is (4S)-5-[[(3R,5R,10S,13R)-17-[(2R)-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]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(3R,5R,10S,13R)-17-[(2R)-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]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-5-oxopentanoic acid
• PubChem CID: 126622762
• Molecular Formula: C41H60N8O10
• Molecular Weight: 824.98 g/mol
• Exact Mass: 824.44
• IUPAC Name: (4S)-5-[[(3R,5R,10S,13R)-17-[(2R)-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]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-5-oxopentanoic acid
• SMILES: C[C@H](CCC(=O)OCCOCCOCCN=[N+]=[N-])C1CCC2C3CC[C@@H]4C[C@H](NC(=O)[C@H](CCC(=O)O)Nc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C41H60N8O10/c1-25(4-13-36(52)58-23-22-57-21-20-56-19-18-43-48-42)29-7-8-30-28-6-5-26-24-27(14-16-40(26,2)31(28)15-17-41(29,30)3)44-39(53)33(10-12-35(50)51)45-32-9-11-34(49(54)55)38-37(32)46-59-47-38/h9,11,25-31,33,45H,4-8,10,12-24H2,1-3H3,(H,44,53)(H,50,51)/t25-,26-,27-,28?,29?,30?,31?,33+,40+,41-/m1/s1
• InChIKey: UKCIRZVVXRJVBK-HFLMERAZSA-N
• XLogP: 7.22
• TPSA: 254.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.98
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 (4S)-5-[[(3R,5R,10S,13R)-17-[(2R)-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]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(3R,5R,10S,13R)-17-[(2R)-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]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-5-oxopentanoic acid (CID 126622762) is (4S)-5-[[(3R,5R,10S,13R)-17-[(2R)-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]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(3R,5R,10S,13R)-17-[(2R)-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]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(3R,5R,10S,13R)-17-[(2R)-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]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-5-oxopentanoic acid is C[C@H](CCC(=O)OCCOCCOCCN=[N+]=[N-])C1CCC2C3CC[C@@H]4C[C@H](NC(=O)[C@H](CCC(=O)O)Nc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (4S)-5-[[(3R,5R,10S,13R)-17-[(2R)-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]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-5-oxopentanoic acid?

The InChIKey is UKCIRZVVXRJVBK-HFLMERAZSA-N. The full InChI is InChI=1S/C41H60N8O10/c1-25(4-13-36(52)58-23-22-57-21-20-56-19-18-43-48-42)29-7-8-30-28-6-5-26-24-27(14-16-40(26,2)31(28)15-17-41(29,30)3)44-39(53)33(10-12-35(50)51)45-32-9-11-34(49(54)55)38-37(32)46-59-47-38/h9,11,25-31,33,45H,4-8,10,12-24H2,1-3H3,(H,44,53)(H,50,51)/t25-,26-,27-,28?,29?,30?,31?,33+,40+,41-/m1/s1.

What are the key properties of (4S)-5-[[(3R,5R,10S,13R)-17-[(2R)-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]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-5-oxopentanoic acid?

(4S)-5-[[(3R,5R,10S,13R)-17-[(2R)-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]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-5-oxopentanoic acid has a molecular weight of 824.98 g/mol, XLogP of 7.22, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(3R,5R,10S,13R)-17-[(2R)-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]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 126622762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).