4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2-methyl-1-piperidin-1-ylpropan-2-yl)carbamoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C47H70N2O3 — CID 126587674

About 4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2-methyl-1-piperidin-1-ylpropan-2-yl)carbamoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2-methyl-1-piperidin-1-ylpropan-2-yl)carbamoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 126587674) has the molecular formula C47H70N2O3 and a molecular weight of 711.09 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2-methyl-1-piperidin-1-ylpropan-2-yl)carbamoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2-methyl-1-piperidin-1-ylpropan-2-yl)carbamoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• PubChem CID: 126587674
• Molecular Formula: C47H70N2O3
• Molecular Weight: 711.09 g/mol
• Exact Mass: 710.54
• IUPAC Name: 4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2-methyl-1-piperidin-1-ylpropan-2-yl)carbamoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• SMILES: CC(C)(CN1CCCCC1)NC(=O)[C@]12CCC(C3(C)CC3)C1[C@H]1CCC3[C@@]4(C)CC=C(c5ccc(C(=O)O)cc5)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C47H70N2O3/c1-41(2,30-49-28-10-9-11-29-49)48-40(52)47-23-19-34(43(5)24-25-43)38(47)35-16-17-37-44(6)21-18-33(31-12-14-32(15-13-31)39(50)51)42(3,4)36(44)20-22-46(37,8)45(35,7)26-27-47/h12-15,18,34-38H,9-11,16-17,19-30H2,1-8H3,(H,48,52)(H,50,51)/t34?,35-,36?,37?,38?,44+,45-,46-,47+/m1/s1
• InChIKey: SNCBFSVETKOGGG-CIQJUUHFSA-N
• XLogP: 10.64
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.09
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2-methyl-1-piperidin-1-ylpropan-2-yl)carbamoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The IUPAC name of 4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2-methyl-1-piperidin-1-ylpropan-2-yl)carbamoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 126587674) is 4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2-methyl-1-piperidin-1-ylpropan-2-yl)carbamoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

What is the SMILES notation for 4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2-methyl-1-piperidin-1-ylpropan-2-yl)carbamoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The canonical SMILES for 4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2-methyl-1-piperidin-1-ylpropan-2-yl)carbamoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is CC(C)(CN1CCCCC1)NC(=O)[C@]12CCC(C3(C)CC3)C1[C@H]1CCC3[C@@]4(C)CC=C(c5ccc(C(=O)O)cc5)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of 4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2-methyl-1-piperidin-1-ylpropan-2-yl)carbamoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The InChIKey is SNCBFSVETKOGGG-CIQJUUHFSA-N. The full InChI is InChI=1S/C47H70N2O3/c1-41(2,30-49-28-10-9-11-29-49)48-40(52)47-23-19-34(43(5)24-25-43)38(47)35-16-17-37-44(6)21-18-33(31-12-14-32(15-13-31)39(50)51)42(3,4)36(44)20-22-46(37,8)45(35,7)26-27-47/h12-15,18,34-38H,9-11,16-17,19-30H2,1-8H3,(H,48,52)(H,50,51)/t34?,35-,36?,37?,38?,44+,45-,46-,47+/m1/s1.

What are the key properties of 4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2-methyl-1-piperidin-1-ylpropan-2-yl)carbamoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2-methyl-1-piperidin-1-ylpropan-2-yl)carbamoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 711.09 g/mol, XLogP of 10.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2-methyl-1-piperidin-1-ylpropan-2-yl)carbamoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 126587674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).