4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[8-[[(1S)-1-carboxy-3-methylbutyl]amino]-8-oxooctyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C50H82N2O8 — CID 6483592

About 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[8-[[(1S)-1-carboxy-3-methylbutyl]amino]-8-oxooctyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[8-[[(1S)-1-carboxy-3-methylbutyl]amino]-8-oxooctyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 6483592) has the molecular formula C50H82N2O8 and a molecular weight of 839.21 g/mol. Its IUPAC name is 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[8-[[(1S)-1-carboxy-3-methylbutyl]amino]-8-oxooctyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[8-[[(1S)-1-carboxy-3-methylbutyl]amino]-8-oxooctyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 6483592
• Molecular Formula: C50H82N2O8
• Molecular Weight: 839.21 g/mol
• Exact Mass: 838.61
• IUPAC Name: 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[8-[[(1S)-1-carboxy-3-methylbutyl]amino]-8-oxooctyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C50H82N2O8/c1-31(2)29-35(42(55)56)52-39(53)17-15-13-12-14-16-28-51-43(57)50-25-20-33(32(3)4)41(50)34-18-19-37-47(9)23-22-38(60-40(54)30-45(5,6)44(58)59)46(7,8)36(47)21-24-49(37,11)48(34,10)26-27-50/h31,33-38,41H,3,12-30H2,1-2,4-11H3,(H,51,57)(H,52,53)(H,55,56)(H,58,59)/t33-,34+,35-,36-,37+,38-,41+,47-,48+,49+,50-/m0/s1
• InChIKey: KUOOZRHUBCRPHL-MIIBFMDPSA-N
• XLogP: 10.13
• TPSA: 159.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.21
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[8-[[(1S)-1-carboxy-3-methylbutyl]amino]-8-oxooctyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[8-[[(1S)-1-carboxy-3-methylbutyl]amino]-8-oxooctyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 6483592) is 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[8-[[(1S)-1-carboxy-3-methylbutyl]amino]-8-oxooctyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[8-[[(1S)-1-carboxy-3-methylbutyl]amino]-8-oxooctyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[8-[[(1S)-1-carboxy-3-methylbutyl]amino]-8-oxooctyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[8-[[(1S)-1-carboxy-3-methylbutyl]amino]-8-oxooctyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is KUOOZRHUBCRPHL-MIIBFMDPSA-N. The full InChI is InChI=1S/C50H82N2O8/c1-31(2)29-35(42(55)56)52-39(53)17-15-13-12-14-16-28-51-43(57)50-25-20-33(32(3)4)41(50)34-18-19-37-47(9)23-22-38(60-40(54)30-45(5,6)44(58)59)46(7,8)36(47)21-24-49(37,11)48(34,10)26-27-50/h31,33-38,41H,3,12-30H2,1-2,4-11H3,(H,51,57)(H,52,53)(H,55,56)(H,58,59)/t33-,34+,35-,36-,37+,38-,41+,47-,48+,49+,50-/m0/s1.

What are the key properties of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[8-[[(1S)-1-carboxy-3-methylbutyl]amino]-8-oxooctyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[8-[[(1S)-1-carboxy-3-methylbutyl]amino]-8-oxooctyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 839.21 g/mol, XLogP of 10.13, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[8-[[(1S)-1-carboxy-3-methylbutyl]amino]-8-oxooctyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 6483592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).