[(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate

C109H165N11O31P- — CID 147597355

About [(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate

[(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate (PubChem CID 147597355) has the molecular formula C109H165N11O31P- and a molecular weight of 2156.54 g/mol. Its IUPAC name is [(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate.

Molecular Properties

• Compound Name: [(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate
• PubChem CID: 147597355
• Molecular Formula: C109H165N11O31P-
• Molecular Weight: 2156.54 g/mol
• Exact Mass: 2155.14
• IUPAC Name: [(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate
• SMILES: COc1cccc(-c2cn(CC3OC(OCCCCC(=O)CCCCCC(=O)CCOCC(COCCC(=O)CCCCCC(=O)CCCCOC4OC(Cn5cc(-c6cccc(OC)c6)nn5)C(O)C(O)C4C)(COCCC(=O)NCCCCC(=O)CCCCOC4OC(Cn5cc(-c6cccc(OC)c6)nn5)C(O)C(O)C4C)CC(=O)CCCCCCCCCCC(=O)N4C[C@H](O)C[C@H]4COP(=O)([O-])OC)C(C)C(O)C3O)nn2)c1
• InChI: InChI=1S/C109H166N11O31P/c1-75-100(130)103(133)95(68-117-65-92(111-114-117)78-33-30-45-89(59-78)138-4)149-106(75)145-53-27-23-41-82(121)36-17-14-19-38-85(124)49-56-142-72-109(63-87(126)44-16-12-10-8-9-11-13-21-48-99(129)120-64-88(127)62-81(120)71-148-152(136,137)141-7,73-143-57-50-86(125)39-20-15-18-37-83(122)42-24-28-54-146-107-76(2)101(131)104(134)96(150-107)69-118-66-93(112-115-118)79-34-31-46-90(60-79)139-5)74-144-58-51-98(128)110-52-26-22-40-84(123)43-25-29-55-147-108-77(3)102(132)105(135)97(151-108)70-119-67-94(113-116-119)80-35-32-47-91(61-80)140-6/h30-35,45-47,59-61,65-67,75-77,81,88,95-97,100-108,127,130-135H,8-29,36-44,48-58,62-64,68-74H2,1-7H3,(H,110,128)(H,136,137)/p-1/t75?,76?,77?,81-,88+,95?,96?,97?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109?/m0/s1
• InChIKey: FZLHCRLHYPNFIW-QYABMCJMSA-M
• XLogP: 10.89
• TPSA: 554.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 79
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2156.54
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate?

The IUPAC name of [(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate (CID 147597355) is [(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate.

What is the SMILES notation for [(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate?

The canonical SMILES for [(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate is COc1cccc(-c2cn(CC3OC(OCCCCC(=O)CCCCCC(=O)CCOCC(COCCC(=O)CCCCCC(=O)CCCCOC4OC(Cn5cc(-c6cccc(OC)c6)nn5)C(O)C(O)C4C)(COCCC(=O)NCCCCC(=O)CCCCOC4OC(Cn5cc(-c6cccc(OC)c6)nn5)C(O)C(O)C4C)CC(=O)CCCCCCCCCCC(=O)N4C[C@H](O)C[C@H]4COP(=O)([O-])OC)C(C)C(O)C3O)nn2)c1.

What is the InChIKey of [(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate?

The InChIKey is FZLHCRLHYPNFIW-QYABMCJMSA-M. The full InChI is InChI=1S/C109H166N11O31P/c1-75-100(130)103(133)95(68-117-65-92(111-114-117)78-33-30-45-89(59-78)138-4)149-106(75)145-53-27-23-41-82(121)36-17-14-19-38-85(124)49-56-142-72-109(63-87(126)44-16-12-10-8-9-11-13-21-48-99(129)120-64-88(127)62-81(120)71-148-152(136,137)141-7,73-143-57-50-86(125)39-20-15-18-37-83(122)42-24-28-54-146-107-76(2)101(131)104(134)96(150-107)69-118-66-93(112-115-118)79-34-31-46-90(60-79)139-5)74-144-58-51-98(128)110-52-26-22-40-84(123)43-25-29-55-147-108-77(3)102(132)105(135)97(151-108)70-119-67-94(113-116-119)80-35-32-47-91(61-80)140-6/h30-35,45-47,59-61,65-67,75-77,81,88,95-97,100-108,127,130-135H,8-29,36-44,48-58,62-64,68-74H2,1-7H3,(H,110,128)(H,136,137)/p-1/t75?,76?,77?,81-,88+,95?,96?,97?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109?/m0/s1.

What are the key properties of [(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate?

[(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate has a molecular weight of 2156.54 g/mol, XLogP of 10.89, 79 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate is sourced from PubChem (CID 147597355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).