[(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-methylphosphinic acid

C81H143N3O30P+ — CID 147694565

About [(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-methylphosphinic acid

[(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-methylphosphinic acid (PubChem CID 147694565) has the molecular formula C81H143N3O30P+ and a molecular weight of 1670.00 g/mol. Its IUPAC name is [(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-methylphosphinic acid.

Molecular Properties

• Compound Name: [(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-methylphosphinic acid
• PubChem CID: 147694565
• Molecular Formula: C81H143N3O30P+
• Molecular Weight: 1670.00 g/mol
• Exact Mass: 1668.95
• IUPAC Name: [(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-methylphosphinic acid
• SMILES: [CH2+]P(=O)(O)OC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCCCC(=O)CC(COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)(COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1C
• InChI: InChI=1S/C81H142N3O30P/c1-56-72(97)75(100)66(49-85)112-78(56)108-40-22-19-30-60(88)26-14-11-16-28-62(90)35-43-105-53-81(47-64(92)32-13-9-7-5-6-8-10-18-34-71(96)84-48-65(93)46-59(84)52-111-115(4,103)104,54-106-44-36-63(91)29-17-12-15-27-61(89)31-20-23-41-109-79-57(2)73(98)76(101)67(50-86)113-79)55-107-45-37-70(95)83-39-25-38-82-69(94)33-21-24-42-110-80-58(3)74(99)77(102)68(51-87)114-80/h56-59,65-68,72-80,85-87,93,97-102H,4-55H2,1-3H3,(H2-,82,83,94,95,103,104)/p+1/t56?,57?,58?,59-,65+,66?,67?,68?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?/m0/s1
• InChIKey: GRQGEOSZQMZGAK-FIJCSEEHSA-O
• XLogP: 4.59
• TPSA: 495.76 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 29
• Rotatable Bonds: 68
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1670.00
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-methylphosphinic acid?

The IUPAC name of [(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-methylphosphinic acid (CID 147694565) is [(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-methylphosphinic acid.

What is the SMILES notation for [(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-methylphosphinic acid?

The canonical SMILES for [(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-methylphosphinic acid is [CH2+]P(=O)(O)OC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCCCC(=O)CC(COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)(COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1C.

What is the InChIKey of [(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-methylphosphinic acid?

The InChIKey is GRQGEOSZQMZGAK-FIJCSEEHSA-O. The full InChI is InChI=1S/C81H142N3O30P/c1-56-72(97)75(100)66(49-85)112-78(56)108-40-22-19-30-60(88)26-14-11-16-28-62(90)35-43-105-53-81(47-64(92)32-13-9-7-5-6-8-10-18-34-71(96)84-48-65(93)46-59(84)52-111-115(4,103)104,54-106-44-36-63(91)29-17-12-15-27-61(89)31-20-23-41-109-79-57(2)73(98)76(101)67(50-86)113-79)55-107-45-37-70(95)83-39-25-38-82-69(94)33-21-24-42-110-80-58(3)74(99)77(102)68(51-87)114-80/h56-59,65-68,72-80,85-87,93,97-102H,4-55H2,1-3H3,(H2-,82,83,94,95,103,104)/p+1/t56?,57?,58?,59-,65+,66?,67?,68?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?/m0/s1.

What are the key properties of [(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-methylphosphinic acid?

[(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-methylphosphinic acid has a molecular weight of 1670.00 g/mol, XLogP of 4.59, 68 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-methylphosphinic acid is sourced from PubChem (CID 147694565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).