(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-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid

C40H57N7O11 — CID 135311333

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-nitro-2,1,3-benzoxadiazol-7-yl)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-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid (PubChem CID 135311333) has the molecular formula C40H57N7O11 and a molecular weight of 811.93 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-nitro-2,1,3-benzoxadiazol-7-yl)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-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid
• PubChem CID: 135311333
• Molecular Formula: C40H57N7O11
• Molecular Weight: 811.93 g/mol
• Exact Mass: 811.41
• 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-nitro-2,1,3-benzoxadiazol-7-yl)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)Nc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C40H57N7O11/c1-24(4-11-35(50)56-21-20-55-19-18-54-17-16-42-46-41)28-7-8-29-27-6-5-25-22-26(12-14-39(25,2)30(27)13-15-40(28,29)3)57-38(51)32(23-34(48)49)43-31-9-10-33(47(52)53)37-36(31)44-58-45-37/h9-10,24-30,32,43H,4-8,11-23H2,1-3H3,(H,48,49)/t24?,25-,26-,27+,28?,29+,30+,32+,39+,40-/m1/s1
• InChIKey: FOFWEYIPXRVWQC-HZLSPTGVSA-N
• XLogP: 7.26
• TPSA: 251.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.93
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-nitro-2,1,3-benzoxadiazol-7-yl)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-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid (CID 135311333) 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-nitro-2,1,3-benzoxadiazol-7-yl)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-nitro-2,1,3-benzoxadiazol-7-yl)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-nitro-2,1,3-benzoxadiazol-7-yl)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)Nc5ccc([N+](=O)[O-])c6nonc56)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-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid?

The InChIKey is FOFWEYIPXRVWQC-HZLSPTGVSA-N. The full InChI is InChI=1S/C40H57N7O11/c1-24(4-11-35(50)56-21-20-55-19-18-54-17-16-42-46-41)28-7-8-29-27-6-5-25-22-26(12-14-39(25,2)30(27)13-15-40(28,29)3)57-38(51)32(23-34(48)49)43-31-9-10-33(47(52)53)37-36(31)44-58-45-37/h9-10,24-30,32,43H,4-8,11-23H2,1-3H3,(H,48,49)/t24?,25-,26-,27+,28?,29+,30+,32+,39+,40-/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-nitro-2,1,3-benzoxadiazol-7-yl)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-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid has a molecular weight of 811.93 g/mol, XLogP of 7.26, 20 rotatable bonds, 2 hydrogen bond donors, and 14 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-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 135311333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).