(3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]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)methyl]-4-oxobutanoic acid

C43H62N6O12 — CID 148810944

About (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]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)methyl]-4-oxobutanoic acid

(3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]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)methyl]-4-oxobutanoic acid (PubChem CID 148810944) has the molecular formula C43H62N6O12 and a molecular weight of 855.00 g/mol. Its IUPAC name is (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]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)methyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]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)methyl]-4-oxobutanoic acid
• PubChem CID: 148810944
• Molecular Formula: C43H62N6O12
• Molecular Weight: 855.00 g/mol
• Exact Mass: 854.44
• IUPAC Name: (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]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)methyl]-4-oxobutanoic acid
• SMILES: C[C@H](CCC(=O)OCCOCCOCCOCCN=[N+]=[N-])C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)Cc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C43H62N6O12/c1-27(4-11-38(52)59-23-22-58-21-20-57-19-18-56-17-16-45-48-44)33-8-9-34-32-7-6-30-26-31(12-14-42(30,2)35(32)13-15-43(33,34)3)60-41(53)29(25-37(50)51)24-28-5-10-36(49(54)55)40-39(28)46-61-47-40/h5,10,27,29-35H,4,6-9,11-26H2,1-3H3,(H,50,51)/t27-,29+,30-,31-,32+,33?,34+,35+,42+,43-/m1/s1
• InChIKey: OPWXUCLCODZDAV-VVIFZUNGSA-N
• XLogP: 7.65
• TPSA: 248.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.00
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
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-[(2R)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]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)methyl]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]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)methyl]-4-oxobutanoic acid (CID 148810944) is (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]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)methyl]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]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)methyl]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]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)methyl]-4-oxobutanoic acid is C[C@H](CCC(=O)OCCOCCOCCOCCN=[N+]=[N-])C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)Cc5ccc([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-[(2R)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]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)methyl]-4-oxobutanoic acid?

The InChIKey is OPWXUCLCODZDAV-VVIFZUNGSA-N. The full InChI is InChI=1S/C43H62N6O12/c1-27(4-11-38(52)59-23-22-58-21-20-57-19-18-56-17-16-45-48-44)33-8-9-34-32-7-6-30-26-31(12-14-42(30,2)35(32)13-15-43(33,34)3)60-41(53)29(25-37(50)51)24-28-5-10-36(49(54)55)40-39(28)46-61-47-40/h5,10,27,29-35H,4,6-9,11-26H2,1-3H3,(H,50,51)/t27-,29+,30-,31-,32+,33?,34+,35+,42+,43-/m1/s1.

What are the key properties of (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]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)methyl]-4-oxobutanoic acid?

(3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]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)methyl]-4-oxobutanoic acid has a molecular weight of 855.00 g/mol, XLogP of 7.65, 23 rotatable bonds, 1 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-[(2R)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]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)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 148810944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).