[(2S,4R)-1-[15-[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate

C109H167N13O34P- — CID 167601009

About [(2S,4R)-1-[15-[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate

[(2S,4R)-1-[15-[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate (PubChem CID 167601009) has the molecular formula C109H167N13O34P- and a molecular weight of 2234.57 g/mol. Its IUPAC name is [(2S,4R)-1-[15-[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,4R)-1-[15-[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate
• PubChem CID: 167601009
• Molecular Formula: C109H167N13O34P-
• Molecular Weight: 2234.57 g/mol
• Exact Mass: 2233.15
• IUPAC Name: [(2S,4R)-1-[15-[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate
• SMILES: COc1cccc(-c2cn(CC3OC(OCC(O)CCC(=O)CCCCCNC(=O)CCOCC(COCCC(=O)NCCCCCC(=O)CCC(O)COC4OC(Cn5cc(-c6cccc(OC)c6)nn5)C(O)C(O)C4C)(COCCC(=O)NCCCCCC(=O)CCC(O)COC4OC(Cn5cc(-c6cccc(OC)c6)nn5)C(O)C(O)C4C)CC(=O)CCCCCCCCCCC(=O)N4C[C@H](O)C[C@H]4COP(=O)([O-])O)C(C)C(O)C3O)nn2)c1
• InChI: InChI=1S/C109H168N13O34P/c1-72-100(135)103(138)93(62-119-59-90(113-116-119)75-27-24-34-87(53-75)144-4)154-106(72)150-66-83(127)41-38-79(123)30-17-13-21-47-110-96(131)44-50-147-69-109(57-82(126)33-16-11-9-7-8-10-12-20-37-99(134)122-58-86(130)56-78(122)65-153-157(141,142)143,70-148-51-45-97(132)111-48-22-14-18-31-80(124)39-42-84(128)67-151-107-73(2)101(136)104(139)94(155-107)63-120-60-91(114-117-120)76-28-25-35-88(54-76)145-5)71-149-52-46-98(133)112-49-23-15-19-32-81(125)40-43-85(129)68-152-108-74(3)102(137)105(140)95(156-108)64-121-61-92(115-118-121)77-29-26-36-89(55-77)146-6/h24-29,34-36,53-55,59-61,72-74,78,83-86,93-95,100-108,127-130,135-140H,7-23,30-33,37-52,56-58,62-71H2,1-6H3,(H,110,131)(H,111,132)(H,112,133)(H2,141,142,143)/p-1/t72?,73?,74?,78-,83?,84?,85?,86+,93?,94?,95?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109?/m0/s1
• InChIKey: JSVXRNKXYDBRTK-JCEICJCRSA-M
• XLogP: 5.85
• TPSA: 650.67 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 42
• Rotatable Bonds: 79
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2234.57
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	42

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-[15-[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2S,4R)-1-[15-[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate (CID 167601009) is [(2S,4R)-1-[15-[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2S,4R)-1-[15-[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2S,4R)-1-[15-[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate is COc1cccc(-c2cn(CC3OC(OCC(O)CCC(=O)CCCCCNC(=O)CCOCC(COCCC(=O)NCCCCCC(=O)CCC(O)COC4OC(Cn5cc(-c6cccc(OC)c6)nn5)C(O)C(O)C4C)(COCCC(=O)NCCCCCC(=O)CCC(O)COC4OC(Cn5cc(-c6cccc(OC)c6)nn5)C(O)C(O)C4C)CC(=O)CCCCCCCCCCC(=O)N4C[C@H](O)C[C@H]4COP(=O)([O-])O)C(C)C(O)C3O)nn2)c1.

What is the InChIKey of [(2S,4R)-1-[15-[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate?

The InChIKey is JSVXRNKXYDBRTK-JCEICJCRSA-M. The full InChI is InChI=1S/C109H168N13O34P/c1-72-100(135)103(138)93(62-119-59-90(113-116-119)75-27-24-34-87(53-75)144-4)154-106(72)150-66-83(127)41-38-79(123)30-17-13-21-47-110-96(131)44-50-147-69-109(57-82(126)33-16-11-9-7-8-10-12-20-37-99(134)122-58-86(130)56-78(122)65-153-157(141,142)143,70-148-51-45-97(132)111-48-22-14-18-31-80(124)39-42-84(128)67-151-107-73(2)101(136)104(139)94(155-107)63-120-60-91(114-117-120)76-28-25-35-88(54-76)145-5)71-149-52-46-98(133)112-49-23-15-19-32-81(125)40-43-85(129)68-152-108-74(3)102(137)105(140)95(156-108)64-121-61-92(115-118-121)77-29-26-36-89(55-77)146-6/h24-29,34-36,53-55,59-61,72-74,78,83-86,93-95,100-108,127-130,135-140H,7-23,30-33,37-52,56-58,62-71H2,1-6H3,(H,110,131)(H,111,132)(H,112,133)(H2,141,142,143)/p-1/t72?,73?,74?,78-,83?,84?,85?,86+,93?,94?,95?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109?/m0/s1.

What are the key properties of [(2S,4R)-1-[15-[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate?

[(2S,4R)-1-[15-[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate has a molecular weight of 2234.57 g/mol, XLogP of 5.85, 79 rotatable bonds, 14 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-1-[15-[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]-14,14-bis[[3-[[10-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-9-hydroxy-6-oxodecyl]amino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 167601009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).