2-[6-[[[4-[4-[18-[4-[4-[[6-(carboxymethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methylcarbamoylamino]butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutyl]carbamoylamino]methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

C74H100N4O12 — CID 140941550

About 2-[6-[[[4-[4-[18-[4-[4-[[6-(carboxymethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methylcarbamoylamino]butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutyl]carbamoylamino]methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

2-[6-[[[4-[4-[18-[4-[4-[[6-(carboxymethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methylcarbamoylamino]butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutyl]carbamoylamino]methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (PubChem CID 140941550) has the molecular formula C74H100N4O12 and a molecular weight of 1237.63 g/mol. Its IUPAC name is 2-[6-[[[4-[4-[18-[4-[4-[[6-(carboxymethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methylcarbamoylamino]butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutyl]carbamoylamino]methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[[4-[4-[18-[4-[4-[[6-(carboxymethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methylcarbamoylamino]butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutyl]carbamoylamino]methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
• PubChem CID: 140941550
• Molecular Formula: C74H100N4O12
• Molecular Weight: 1237.63 g/mol
• Exact Mass: 1236.73
• IUPAC Name: 2-[6-[[[4-[4-[18-[4-[4-[[6-(carboxymethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methylcarbamoylamino]butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutyl]carbamoylamino]methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
• SMILES: CCC1=CC2C(C1)CC2(CNC(=O)NCCCC(=O)OC1CC(C)(C)C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C(=O)C(OC(=O)CCCNC(=O)NCC3(CC(=O)O)CC4CC(CC)=CC43)CC2(C)C)=C(C)C1=O)CC(=O)O
• InChI: InChI=1S/C74H100N4O12/c1-13-53-35-55-39-73(43-63(79)80,59(55)37-53)45-77-69(87)75-33-19-27-65(83)89-61-41-71(9,10)57(51(7)67(61)85)31-29-49(5)25-17-23-47(3)21-15-16-22-48(4)24-18-26-50(6)30-32-58-52(8)68(86)62(42-72(58,11)12)90-66(84)28-20-34-76-70(88)78-46-74(44-64(81)82)40-56-36-54(14-2)38-60(56)74/h15-18,21-26,29-32,37-38,55-56,59-62H,13-14,19-20,27-28,33-36,39-46H2,1-12H3,(H,79,80)(H,81,82)(H2,75,77,87)(H2,76,78,88)
• InChIKey: ZHTYFXWACKFFFB-UHFFFAOYSA-N
• XLogP: 13.84
• TPSA: 243.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.63
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[[4-[4-[18-[4-[4-[[6-(carboxymethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methylcarbamoylamino]butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutyl]carbamoylamino]methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?

The IUPAC name of 2-[6-[[[4-[4-[18-[4-[4-[[6-(carboxymethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methylcarbamoylamino]butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutyl]carbamoylamino]methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (CID 140941550) is 2-[6-[[[4-[4-[18-[4-[4-[[6-(carboxymethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methylcarbamoylamino]butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutyl]carbamoylamino]methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.

What is the SMILES notation for 2-[6-[[[4-[4-[18-[4-[4-[[6-(carboxymethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methylcarbamoylamino]butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutyl]carbamoylamino]methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?

The canonical SMILES for 2-[6-[[[4-[4-[18-[4-[4-[[6-(carboxymethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methylcarbamoylamino]butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutyl]carbamoylamino]methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is CCC1=CC2C(C1)CC2(CNC(=O)NCCCC(=O)OC1CC(C)(C)C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C(=O)C(OC(=O)CCCNC(=O)NCC3(CC(=O)O)CC4CC(CC)=CC43)CC2(C)C)=C(C)C1=O)CC(=O)O.

What is the InChIKey of 2-[6-[[[4-[4-[18-[4-[4-[[6-(carboxymethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methylcarbamoylamino]butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutyl]carbamoylamino]methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?

The InChIKey is ZHTYFXWACKFFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H100N4O12/c1-13-53-35-55-39-73(43-63(79)80,59(55)37-53)45-77-69(87)75-33-19-27-65(83)89-61-41-71(9,10)57(51(7)67(61)85)31-29-49(5)25-17-23-47(3)21-15-16-22-48(4)24-18-26-50(6)30-32-58-52(8)68(86)62(42-72(58,11)12)90-66(84)28-20-34-76-70(88)78-46-74(44-64(81)82)40-56-36-54(14-2)38-60(56)74/h15-18,21-26,29-32,37-38,55-56,59-62H,13-14,19-20,27-28,33-36,39-46H2,1-12H3,(H,79,80)(H,81,82)(H2,75,77,87)(H2,76,78,88).

What are the key properties of 2-[6-[[[4-[4-[18-[4-[4-[[6-(carboxymethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methylcarbamoylamino]butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutyl]carbamoylamino]methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?

2-[6-[[[4-[4-[18-[4-[4-[[6-(carboxymethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methylcarbamoylamino]butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutyl]carbamoylamino]methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid has a molecular weight of 1237.63 g/mol, XLogP of 13.84, 30 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[[4-[4-[18-[4-[4-[[6-(carboxymethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methylcarbamoylamino]butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutyl]carbamoylamino]methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is sourced from PubChem (CID 140941550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).