4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-[2-(pyridin-2-ylmethylamino)acetyl]-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

C43H64N2O5 — CID 71514545

About 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-[2-(pyridin-2-ylmethylamino)acetyl]-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-1-propan-2-yl-3a-[2-(pyridin-2-ylmethylamino)acetyl]-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 71514545) has the molecular formula C43H64N2O5 and a molecular weight of 688.99 g/mol. Its IUPAC name is 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-[2-(pyridin-2-ylmethylamino)acetyl]-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-1-propan-2-yl-3a-[2-(pyridin-2-ylmethylamino)acetyl]-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: 71514545
• Molecular Formula: C43H64N2O5
• Molecular Weight: 688.99 g/mol
• Exact Mass: 688.48
• IUPAC Name: 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-[2-(pyridin-2-ylmethylamino)acetyl]-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)CNCc2ccccn2)CC1
• InChI: InChI=1S/C43H64N2O5/c1-27(2)29-15-20-43(33(46)26-44-25-28-12-10-11-23-45-28)22-21-41(8)30(36(29)43)13-14-32-40(7)18-17-34(50-35(47)24-38(3,4)37(48)49)39(5,6)31(40)16-19-42(32,41)9/h10-12,23,27,30-32,34,44H,13-22,24-26H2,1-9H3,(H,48,49)/t30-,31+,32-,34+,40+,41-,42-,43-/m1/s1
• InChIKey: GHPXSERCXTUCSY-GDVIGECNSA-N
• XLogP: 8.95
• TPSA: 105.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.99
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-1-propan-2-yl-3a-[2-(pyridin-2-ylmethylamino)acetyl]-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-1-propan-2-yl-3a-[2-(pyridin-2-ylmethylamino)acetyl]-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 71514545) is 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-[2-(pyridin-2-ylmethylamino)acetyl]-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-1-propan-2-yl-3a-[2-(pyridin-2-ylmethylamino)acetyl]-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-1-propan-2-yl-3a-[2-(pyridin-2-ylmethylamino)acetyl]-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)CNCc2ccccn2)CC1.

What is the InChIKey of 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-[2-(pyridin-2-ylmethylamino)acetyl]-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 GHPXSERCXTUCSY-GDVIGECNSA-N. The full InChI is InChI=1S/C43H64N2O5/c1-27(2)29-15-20-43(33(46)26-44-25-28-12-10-11-23-45-28)22-21-41(8)30(36(29)43)13-14-32-40(7)18-17-34(50-35(47)24-38(3,4)37(48)49)39(5,6)31(40)16-19-42(32,41)9/h10-12,23,27,30-32,34,44H,13-22,24-26H2,1-9H3,(H,48,49)/t30-,31+,32-,34+,40+,41-,42-,43-/m1/s1.

What are the key properties of 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-[2-(pyridin-2-ylmethylamino)acetyl]-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-1-propan-2-yl-3a-[2-(pyridin-2-ylmethylamino)acetyl]-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 688.99 g/mol, XLogP of 8.95, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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-1-propan-2-yl-3a-[2-(pyridin-2-ylmethylamino)acetyl]-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 71514545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).