15-O-[11-[[ethyl(methyl)amino]methyl]-21-(3-pentyloctanoyloxy)henicosyl] 1-O-[21-[6-ethyl-7-methyl-11-[2-[11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-21-oxo-21-(3-pentyloctoxy)henicosanoyl]oxyethyl]-3-pentylhexadecanoyl]oxy-11-[(4-methylpiperazin-1-yl)methyl]henicosyl] 7-methyl-3,13-dipentylpentadecanedioate

C157H305N5O13 — CID 130329977

About 15-O-[11-[[ethyl(methyl)amino]methyl]-21-(3-pentyloctanoyloxy)henicosyl] 1-O-[21-[6-ethyl-7-methyl-11-[2-[11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-21-oxo-21-(3-pentyloctoxy)henicosanoyl]oxyethyl]-3-pentylhexadecanoyl]oxy-11-[(4-methylpiperazin-1-yl)methyl]henicosyl] 7-methyl-3,13-dipentylpentadecanedioate

15-O-[11-[[ethyl(methyl)amino]methyl]-21-(3-pentyloctanoyloxy)henicosyl] 1-O-[21-[6-ethyl-7-methyl-11-[2-[11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-21-oxo-21-(3-pentyloctoxy)henicosanoyl]oxyethyl]-3-pentylhexadecanoyl]oxy-11-[(4-methylpiperazin-1-yl)methyl]henicosyl] 7-methyl-3,13-dipentylpentadecanedioate (PubChem CID 130329977) has the molecular formula C157H305N5O13 and a molecular weight of 2471.19 g/mol. Its IUPAC name is 15-O-[11-[[ethyl(methyl)amino]methyl]-21-(3-pentyloctanoyloxy)henicosyl] 1-O-[21-[6-ethyl-7-methyl-11-[2-[11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-21-oxo-21-(3-pentyloctoxy)henicosanoyl]oxyethyl]-3-pentylhexadecanoyl]oxy-11-[(4-methylpiperazin-1-yl)methyl]henicosyl] 7-methyl-3,13-dipentylpentadecanedioate.

Molecular Properties

• Compound Name: 15-O-[11-[[ethyl(methyl)amino]methyl]-21-(3-pentyloctanoyloxy)henicosyl] 1-O-[21-[6-ethyl-7-methyl-11-[2-[11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-21-oxo-21-(3-pentyloctoxy)henicosanoyl]oxyethyl]-3-pentylhexadecanoyl]oxy-11-[(4-methylpiperazin-1-yl)methyl]henicosyl] 7-methyl-3,13-dipentylpentadecanedioate
• PubChem CID: 130329977
• Molecular Formula: C157H305N5O13
• Molecular Weight: 2471.19 g/mol
• Exact Mass: 2469.34
• IUPAC Name: 15-O-[11-[[ethyl(methyl)amino]methyl]-21-(3-pentyloctanoyloxy)henicosyl] 1-O-[21-[6-ethyl-7-methyl-11-[2-[11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-21-oxo-21-(3-pentyloctoxy)henicosanoyl]oxyethyl]-3-pentylhexadecanoyl]oxy-11-[(4-methylpiperazin-1-yl)methyl]henicosyl] 7-methyl-3,13-dipentylpentadecanedioate
• SMILES: CCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCC(C)C(CC)CCC(CCCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(CCCCC)CCCC(C)CCCCCC(CCCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(CCCCC)CCCCC)CN(C)CC)CN1CCN(C)CC1)NC(=O)CN(C)C(C)C
• InChI: InChI=1S/C157H305N5O13/c1-18-28-71-98-141(99-72-29-19-2)119-129-174-152(164)115-87-64-52-44-50-62-85-113-150(158-151(163)137-161(17)138(11)12)114-86-63-51-45-53-65-88-116-153(165)175-130-120-142(100-73-30-20-3)111-94-97-140(14)149(26-9)118-117-146(105-78-35-25-8)134-157(169)173-128-92-69-57-43-39-49-61-83-110-148(136-162-123-121-160(16)122-124-162)109-82-60-48-38-42-56-68-91-127-172-156(168)133-145(104-77-34-24-7)112-93-96-139(13)95-79-70-84-106-144(103-76-33-23-6)132-155(167)171-126-90-67-55-41-37-47-59-81-108-147(135-159(15)27-10)107-80-58-46-36-40-54-66-89-125-170-154(166)131-143(101-74-31-21-4)102-75-32-22-5/h138-150H,18-137H2,1-17H3,(H,158,163)
• InChIKey: HVBPGOYSUFBPCA-UHFFFAOYSA-N
• XLogP: 45.62
• TPSA: 199.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 138
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2471.19
LogP ≤ 5	45.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-O-[11-[[ethyl(methyl)amino]methyl]-21-(3-pentyloctanoyloxy)henicosyl] 1-O-[21-[6-ethyl-7-methyl-11-[2-[11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-21-oxo-21-(3-pentyloctoxy)henicosanoyl]oxyethyl]-3-pentylhexadecanoyl]oxy-11-[(4-methylpiperazin-1-yl)methyl]henicosyl] 7-methyl-3,13-dipentylpentadecanedioate?

The IUPAC name of 15-O-[11-[[ethyl(methyl)amino]methyl]-21-(3-pentyloctanoyloxy)henicosyl] 1-O-[21-[6-ethyl-7-methyl-11-[2-[11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-21-oxo-21-(3-pentyloctoxy)henicosanoyl]oxyethyl]-3-pentylhexadecanoyl]oxy-11-[(4-methylpiperazin-1-yl)methyl]henicosyl] 7-methyl-3,13-dipentylpentadecanedioate (CID 130329977) is 15-O-[11-[[ethyl(methyl)amino]methyl]-21-(3-pentyloctanoyloxy)henicosyl] 1-O-[21-[6-ethyl-7-methyl-11-[2-[11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-21-oxo-21-(3-pentyloctoxy)henicosanoyl]oxyethyl]-3-pentylhexadecanoyl]oxy-11-[(4-methylpiperazin-1-yl)methyl]henicosyl] 7-methyl-3,13-dipentylpentadecanedioate.

What is the SMILES notation for 15-O-[11-[[ethyl(methyl)amino]methyl]-21-(3-pentyloctanoyloxy)henicosyl] 1-O-[21-[6-ethyl-7-methyl-11-[2-[11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-21-oxo-21-(3-pentyloctoxy)henicosanoyl]oxyethyl]-3-pentylhexadecanoyl]oxy-11-[(4-methylpiperazin-1-yl)methyl]henicosyl] 7-methyl-3,13-dipentylpentadecanedioate?

The canonical SMILES for 15-O-[11-[[ethyl(methyl)amino]methyl]-21-(3-pentyloctanoyloxy)henicosyl] 1-O-[21-[6-ethyl-7-methyl-11-[2-[11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-21-oxo-21-(3-pentyloctoxy)henicosanoyl]oxyethyl]-3-pentylhexadecanoyl]oxy-11-[(4-methylpiperazin-1-yl)methyl]henicosyl] 7-methyl-3,13-dipentylpentadecanedioate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCC(C)C(CC)CCC(CCCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(CCCCC)CCCC(C)CCCCCC(CCCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(CCCCC)CCCCC)CN(C)CC)CN1CCN(C)CC1)NC(=O)CN(C)C(C)C.

What is the InChIKey of 15-O-[11-[[ethyl(methyl)amino]methyl]-21-(3-pentyloctanoyloxy)henicosyl] 1-O-[21-[6-ethyl-7-methyl-11-[2-[11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-21-oxo-21-(3-pentyloctoxy)henicosanoyl]oxyethyl]-3-pentylhexadecanoyl]oxy-11-[(4-methylpiperazin-1-yl)methyl]henicosyl] 7-methyl-3,13-dipentylpentadecanedioate?

The InChIKey is HVBPGOYSUFBPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C157H305N5O13/c1-18-28-71-98-141(99-72-29-19-2)119-129-174-152(164)115-87-64-52-44-50-62-85-113-150(158-151(163)137-161(17)138(11)12)114-86-63-51-45-53-65-88-116-153(165)175-130-120-142(100-73-30-20-3)111-94-97-140(14)149(26-9)118-117-146(105-78-35-25-8)134-157(169)173-128-92-69-57-43-39-49-61-83-110-148(136-162-123-121-160(16)122-124-162)109-82-60-48-38-42-56-68-91-127-172-156(168)133-145(104-77-34-24-7)112-93-96-139(13)95-79-70-84-106-144(103-76-33-23-6)132-155(167)171-126-90-67-55-41-37-47-59-81-108-147(135-159(15)27-10)107-80-58-46-36-40-54-66-89-125-170-154(166)131-143(101-74-31-21-4)102-75-32-22-5/h138-150H,18-137H2,1-17H3,(H,158,163).

What are the key properties of 15-O-[11-[[ethyl(methyl)amino]methyl]-21-(3-pentyloctanoyloxy)henicosyl] 1-O-[21-[6-ethyl-7-methyl-11-[2-[11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-21-oxo-21-(3-pentyloctoxy)henicosanoyl]oxyethyl]-3-pentylhexadecanoyl]oxy-11-[(4-methylpiperazin-1-yl)methyl]henicosyl] 7-methyl-3,13-dipentylpentadecanedioate?

15-O-[11-[[ethyl(methyl)amino]methyl]-21-(3-pentyloctanoyloxy)henicosyl] 1-O-[21-[6-ethyl-7-methyl-11-[2-[11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-21-oxo-21-(3-pentyloctoxy)henicosanoyl]oxyethyl]-3-pentylhexadecanoyl]oxy-11-[(4-methylpiperazin-1-yl)methyl]henicosyl] 7-methyl-3,13-dipentylpentadecanedioate has a molecular weight of 2471.19 g/mol, XLogP of 45.62, 138 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 15-O-[11-[[ethyl(methyl)amino]methyl]-21-(3-pentyloctanoyloxy)henicosyl] 1-O-[21-[6-ethyl-7-methyl-11-[2-[11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-21-oxo-21-(3-pentyloctoxy)henicosanoyl]oxyethyl]-3-pentylhexadecanoyl]oxy-11-[(4-methylpiperazin-1-yl)methyl]henicosyl] 7-methyl-3,13-dipentylpentadecanedioate is sourced from PubChem (CID 130329977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).