acetaldehyde;carbon dioxide;6-[[16-[[4-[4-[2-[2-[[(4S,5R,6S)-4-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;pentane

C59H86N8O14 — CID 176529975

About acetaldehyde;carbon dioxide;6-[[16-[[4-[4-[2-[2-[[(4S,5R,6S)-4-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;pentane

acetaldehyde;carbon dioxide;6-[[16-[[4-[4-[2-[2-[[(4S,5R,6S)-4-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;pentane (PubChem CID 176529975) has the molecular formula C59H86N8O14 and a molecular weight of 1131.38 g/mol. Its IUPAC name is acetaldehyde;carbon dioxide;6-[[16-[[4-[4-[2-[2-[[(4S,5R,6S)-4-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;pentane.

Molecular Properties

• Compound Name: acetaldehyde;carbon dioxide;6-[[16-[[4-[4-[2-[2-[[(4S,5R,6S)-4-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;pentane
• PubChem CID: 176529975
• Molecular Formula: C59H86N8O14
• Molecular Weight: 1131.38 g/mol
• Exact Mass: 1130.63
• IUPAC Name: acetaldehyde;carbon dioxide;6-[[16-[[4-[4-[2-[2-[[(4S,5R,6S)-4-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;pentane
• SMILES: CC=O.CCCCC.C[C@]12CCc3n[nH]nc3CC[C@H]1[C@H]2COC(=O)NCCOCCOCCCC(=O)c1ccc(C(c2ccccn2)N2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)cc1.O=C=O
• InChI: InChI=1S/C51H70N8O11.C5H12.C2H4O.CO2/c1-51-17-16-44-43(55-57-56-44)15-14-41(51)42(51)37-70-50(63)53-19-25-65-31-30-64-24-5-9-47(60)38-10-12-39(13-11-38)48(45-7-2-3-18-52-45)59-22-28-68-34-32-66-26-20-58(21-27-67-33-35-69-29-23-59)36-40-6-4-8-46(54-40)49(61)62;1-3-5-4-2;1-2-3;2-1-3/h2-4,6-8,10-13,18,41-42,48H,5,9,14-17,19-37H2,1H3,(H,53,63)(H,61,62)(H,55,56,57);3-5H2,1-2H3;2H,1H3;/t41-,42+,48?,51-;;;/m0.../s1
• InChIKey: SYAHMUZFZDFDCQ-RYQXNVFBSA-N
• XLogP: 6.64
• TPSA: 273.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.38
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;carbon dioxide;6-[[16-[[4-[4-[2-[2-[[(4S,5R,6S)-4-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;pentane?

The IUPAC name of acetaldehyde;carbon dioxide;6-[[16-[[4-[4-[2-[2-[[(4S,5R,6S)-4-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;pentane (CID 176529975) is acetaldehyde;carbon dioxide;6-[[16-[[4-[4-[2-[2-[[(4S,5R,6S)-4-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;pentane.

What is the SMILES notation for acetaldehyde;carbon dioxide;6-[[16-[[4-[4-[2-[2-[[(4S,5R,6S)-4-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;pentane?

The canonical SMILES for acetaldehyde;carbon dioxide;6-[[16-[[4-[4-[2-[2-[[(4S,5R,6S)-4-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;pentane is CC=O.CCCCC.C[C@]12CCc3n[nH]nc3CC[C@H]1[C@H]2COC(=O)NCCOCCOCCCC(=O)c1ccc(C(c2ccccn2)N2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)cc1.O=C=O.

What is the InChIKey of acetaldehyde;carbon dioxide;6-[[16-[[4-[4-[2-[2-[[(4S,5R,6S)-4-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;pentane?

The InChIKey is SYAHMUZFZDFDCQ-RYQXNVFBSA-N. The full InChI is InChI=1S/C51H70N8O11.C5H12.C2H4O.CO2/c1-51-17-16-44-43(55-57-56-44)15-14-41(51)42(51)37-70-50(63)53-19-25-65-31-30-64-24-5-9-47(60)38-10-12-39(13-11-38)48(45-7-2-3-18-52-45)59-22-28-68-34-32-66-26-20-58(21-27-67-33-35-69-29-23-59)36-40-6-4-8-46(54-40)49(61)62;1-3-5-4-2;1-2-3;2-1-3/h2-4,6-8,10-13,18,41-42,48H,5,9,14-17,19-37H2,1H3,(H,53,63)(H,61,62)(H,55,56,57);3-5H2,1-2H3;2H,1H3;/t41-,42+,48?,51-;;;/m0.../s1.

What are the key properties of acetaldehyde;carbon dioxide;6-[[16-[[4-[4-[2-[2-[[(4S,5R,6S)-4-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;pentane?

acetaldehyde;carbon dioxide;6-[[16-[[4-[4-[2-[2-[[(4S,5R,6S)-4-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;pentane has a molecular weight of 1131.38 g/mol, XLogP of 6.64, 21 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;carbon dioxide;6-[[16-[[4-[4-[2-[2-[[(4S,5R,6S)-4-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;pentane is sourced from PubChem (CID 176529975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).