4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[[(1R,3S)-3-(4-ethylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C52H77N3O4 — CID 126599290

About 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[[(1R,3S)-3-(4-ethylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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,7aR,11aS,13aR)-3a-[[(1R,3S)-3-(4-ethylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 126599290) has the molecular formula C52H77N3O4 and a molecular weight of 808.20 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[[(1R,3S)-3-(4-ethylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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,7aR,11aS,13aR)-3a-[[(1R,3S)-3-(4-ethylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• PubChem CID: 126599290
• Molecular Formula: C52H77N3O4
• Molecular Weight: 808.20 g/mol
• Exact Mass: 807.59
• IUPAC Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[[(1R,3S)-3-(4-ethylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• SMILES: CCC1CCN(C(=O)[C@H]2C[C@@H](NC(=O)N[C@]34CCC(C5(C)CC5)C3[C@H]3CCC5[C@@]6(C)CC=C(c7ccc(C(=O)O)cc7)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)C2(C)C)CC1
• InChI: InChI=1S/C52H77N3O4/c1-10-32-20-29-55(30-21-32)43(56)38-31-41(47(38,4)5)53-45(59)54-52-24-18-36(48(6)25-26-48)42(52)37-15-16-40-49(7)22-17-35(33-11-13-34(14-12-33)44(57)58)46(2,3)39(49)19-23-51(40,9)50(37,8)27-28-52/h11-14,17,32,36-42H,10,15-16,18-31H2,1-9H3,(H,57,58)(H2,53,54,59)/t36?,37-,38-,39+,40?,41-,42?,49+,50-,51-,52+/m1/s1
• InChIKey: NBUXGICPNJWBJN-OTQXNYGQSA-N
• XLogP: 11.37
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.20
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[[(1R,3S)-3-(4-ethylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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,7aR,11aS,13aR)-3a-[[(1R,3S)-3-(4-ethylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 126599290) is 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[[(1R,3S)-3-(4-ethylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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,7aR,11aS,13aR)-3a-[[(1R,3S)-3-(4-ethylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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,7aR,11aS,13aR)-3a-[[(1R,3S)-3-(4-ethylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is CCC1CCN(C(=O)[C@H]2C[C@@H](NC(=O)N[C@]34CCC(C5(C)CC5)C3[C@H]3CCC5[C@@]6(C)CC=C(c7ccc(C(=O)O)cc7)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)C2(C)C)CC1.

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

The InChIKey is NBUXGICPNJWBJN-OTQXNYGQSA-N. The full InChI is InChI=1S/C52H77N3O4/c1-10-32-20-29-55(30-21-32)43(56)38-31-41(47(38,4)5)53-45(59)54-52-24-18-36(48(6)25-26-48)42(52)37-15-16-40-49(7)22-17-35(33-11-13-34(14-12-33)44(57)58)46(2,3)39(49)19-23-51(40,9)50(37,8)27-28-52/h11-14,17,32,36-42H,10,15-16,18-31H2,1-9H3,(H,57,58)(H2,53,54,59)/t36?,37-,38-,39+,40?,41-,42?,49+,50-,51-,52+/m1/s1.

What are the key properties of 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[[(1R,3S)-3-(4-ethylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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,7aR,11aS,13aR)-3a-[[(1R,3S)-3-(4-ethylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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 808.20 g/mol, XLogP of 11.37, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[[(1R,3S)-3-(4-ethylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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 126599290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).