15-[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoic acid

C131H182N12O27 — CID 167646212

About 15-[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoic acid

15-[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoic acid (PubChem CID 167646212) has the molecular formula C131H182N12O27 and a molecular weight of 2356.95 g/mol. Its IUPAC name is 15-[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoic acid.

Molecular Properties

• Compound Name: 15-[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoic acid
• PubChem CID: 167646212
• Molecular Formula: C131H182N12O27
• Molecular Weight: 2356.95 g/mol
• Exact Mass: 2355.32
• IUPAC Name: 15-[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoic acid
• SMILES: COc1cccc(-c2cn(CC3OC(OCC(CCC(=O)CCCCCNC(=O)CCOCC(COCCC(=O)NCCCCCC(=O)CCC(COC4OC(Cn5cc(-c6cccc(OC)c6)nn5)C(C)C(C)C4C)OC(=O)c4ccccc4)(COCCC(=O)NCCCCCC(=O)CCC(COC4OC(Cn5cc(-c6cccc(OC)c6)nn5)C(C)C(C)C4C)OC(=O)c4ccccc4)CC(=O)CCCCCCCCCCC(=O)O)OC(=O)c4ccccc4)C(C)C(C)C3C)nn2)c1
• InChI: InChI=1S/C131H182N12O27/c1-90-93(4)118(81-141-78-115(135-138-141)102-48-39-55-109(74-102)156-10)168-128(96(90)7)162-84-112(165-125(153)99-42-25-19-26-43-99)62-59-105(144)51-32-22-36-68-132-121(148)65-71-159-87-131(77-108(147)54-31-17-15-13-14-16-18-35-58-124(151)152,88-160-72-66-122(149)133-69-37-23-33-52-106(145)60-63-113(166-126(154)100-44-27-20-28-45-100)85-163-129-97(8)91(2)94(5)119(169-129)82-142-79-116(136-139-142)103-49-40-56-110(75-103)157-11)89-161-73-67-123(150)134-70-38-24-34-53-107(146)61-64-114(167-127(155)101-46-29-21-30-47-101)86-164-130-98(9)92(3)95(6)120(170-130)83-143-80-117(137-140-143)104-50-41-57-111(76-104)158-12/h19-21,25-30,39-50,55-57,74-76,78-80,90-98,112-114,118-120,128-130H,13-18,22-24,31-38,51-54,58-73,77,81-89H2,1-12H3,(H,132,148)(H,133,149)(H,134,150)(H,151,152)
• InChIKey: XLCPRPATQKEMRP-UHFFFAOYSA-N
• XLogP: 20.74
• TPSA: 474.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 82
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2356.95
LogP ≤ 5	20.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

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-[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoic acid?

The IUPAC name of 15-[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoic acid (CID 167646212) is 15-[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoic acid.

What is the SMILES notation for 15-[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoic acid?

The canonical SMILES for 15-[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoic acid is COc1cccc(-c2cn(CC3OC(OCC(CCC(=O)CCCCCNC(=O)CCOCC(COCCC(=O)NCCCCCC(=O)CCC(COC4OC(Cn5cc(-c6cccc(OC)c6)nn5)C(C)C(C)C4C)OC(=O)c4ccccc4)(COCCC(=O)NCCCCCC(=O)CCC(COC4OC(Cn5cc(-c6cccc(OC)c6)nn5)C(C)C(C)C4C)OC(=O)c4ccccc4)CC(=O)CCCCCCCCCCC(=O)O)OC(=O)c4ccccc4)C(C)C(C)C3C)nn2)c1.

What is the InChIKey of 15-[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoic acid?

The InChIKey is XLCPRPATQKEMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C131H182N12O27/c1-90-93(4)118(81-141-78-115(135-138-141)102-48-39-55-109(74-102)156-10)168-128(96(90)7)162-84-112(165-125(153)99-42-25-19-26-43-99)62-59-105(144)51-32-22-36-68-132-121(148)65-71-159-87-131(77-108(147)54-31-17-15-13-14-16-18-35-58-124(151)152,88-160-72-66-122(149)133-69-37-23-33-52-106(145)60-63-113(166-126(154)100-44-27-20-28-45-100)85-163-129-97(8)91(2)94(5)119(169-129)82-142-79-116(136-139-142)103-49-40-56-110(75-103)157-11)89-161-73-67-123(150)134-70-38-24-34-53-107(146)61-64-114(167-127(155)101-46-29-21-30-47-101)86-164-130-98(9)92(3)95(6)120(170-130)83-143-80-117(137-140-143)104-50-41-57-111(76-104)158-12/h19-21,25-30,39-50,55-57,74-76,78-80,90-98,112-114,118-120,128-130H,13-18,22-24,31-38,51-54,58-73,77,81-89H2,1-12H3,(H,132,148)(H,133,149)(H,134,150)(H,151,152).

What are the key properties of 15-[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoic acid?

15-[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoic acid has a molecular weight of 2356.95 g/mol, XLogP of 20.74, 82 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[9-benzoyloxy-10-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoic acid is sourced from PubChem (CID 167646212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).