4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C48H72N2O7 — CID 71514314

About 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 71514314) has the molecular formula C48H72N2O7 and a molecular weight of 789.11 g/mol. Its IUPAC name is 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 71514314
• Molecular Formula: C48H72N2O7
• Molecular Weight: 789.11 g/mol
• Exact Mass: 788.53
• IUPAC Name: 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)CN(Cc2cccnc2)C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C48H72N2O7/c1-30(2)32-17-22-48(36(51)29-50(41(55)57-42(3,4)5)28-31-14-13-25-49-27-31)24-23-46(11)33(39(32)48)15-16-35-45(10)20-19-37(56-38(52)26-43(6,7)40(53)54)44(8,9)34(45)18-21-47(35,46)12/h13-14,25,27,30,33-35,37H,15-24,26,28-29H2,1-12H3,(H,53,54)/t33-,34+,35-,37+,45+,46-,47-,48-/m1/s1
• InChIKey: SDAQUPPMLFKQRN-VGJZPLCHSA-N
• XLogP: 10.60
• TPSA: 123.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.11
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 71514314) is 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)CN(Cc2cccnc2)C(=O)OC(C)(C)C)CC1.

What is the InChIKey of 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is SDAQUPPMLFKQRN-VGJZPLCHSA-N. The full InChI is InChI=1S/C48H72N2O7/c1-30(2)32-17-22-48(36(51)29-50(41(55)57-42(3,4)5)28-31-14-13-25-49-27-31)24-23-46(11)33(39(32)48)15-16-35-45(10)20-19-37(56-38(52)26-43(6,7)40(53)54)44(8,9)34(45)18-21-47(35,46)12/h13-14,25,27,30,33-35,37H,15-24,26,28-29H2,1-12H3,(H,53,54)/t33-,34+,35-,37+,45+,46-,47-,48-/m1/s1.

What are the key properties of 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 789.11 g/mol, XLogP of 10.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 71514314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).