[(2S,4R)-1-[12,12-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-13-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-10-oxotridecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid

C80H141N3O29P- — CID 158054713

About [(2S,4R)-1-[12,12-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-13-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-10-oxotridecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid

[(2S,4R)-1-[12,12-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-13-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-10-oxotridecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid (PubChem CID 158054713) has the molecular formula C80H141N3O29P- and a molecular weight of 1639.97 g/mol. Its IUPAC name is [(2S,4R)-1-[12,12-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-13-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-10-oxotridecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid.

Molecular Properties

• Compound Name: [(2S,4R)-1-[12,12-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-13-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-10-oxotridecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid
• PubChem CID: 158054713
• Molecular Formula: C80H141N3O29P-
• Molecular Weight: 1639.97 g/mol
• Exact Mass: 1638.94
• IUPAC Name: [(2S,4R)-1-[12,12-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-13-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-10-oxotridecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid
• SMILES: [CH2-]P(=O)(O)OC[C@@H]1C[C@@H](C)CN1C(=O)CCCCCCCCC(=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/C80H141N3O29P/c1-55-45-59(51-109-113(5,101)102)83(47-55)70(94)33-17-9-7-6-8-12-31-64(91)46-80(52-103-42-34-62(89)27-15-10-13-25-60(87)29-18-21-39-106-77-56(2)71(95)74(98)65(48-84)110-77,53-104-43-35-63(90)28-16-11-14-26-61(88)30-19-22-40-107-78-57(3)72(96)75(99)66(49-85)111-78)54-105-44-36-69(93)82-38-24-37-81-68(92)32-20-23-41-108-79-58(4)73(97)76(100)67(50-86)112-79/h55-59,65-67,71-79,84-86,95-100H,5-54H2,1-4H3,(H,81,92)(H,82,93)(H,101,102)/q-1/t55-,56?,57?,58?,59+,65?,66?,67?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?/m1/s1
• InChIKey: FJXAXMJVGNMPOL-XLONOLCUSA-N
• XLogP: 5.09
• TPSA: 475.53 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 66
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1639.97
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

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-[12,12-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-13-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-10-oxotridecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid?

The IUPAC name of [(2S,4R)-1-[12,12-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-13-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-10-oxotridecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid (CID 158054713) is [(2S,4R)-1-[12,12-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-13-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-10-oxotridecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid.

What is the SMILES notation for [(2S,4R)-1-[12,12-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-13-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-10-oxotridecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid?

The canonical SMILES for [(2S,4R)-1-[12,12-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-13-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-10-oxotridecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid is [CH2-]P(=O)(O)OC[C@@H]1C[C@@H](C)CN1C(=O)CCCCCCCCC(=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-[12,12-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-13-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-10-oxotridecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid?

The InChIKey is FJXAXMJVGNMPOL-XLONOLCUSA-N. The full InChI is InChI=1S/C80H141N3O29P/c1-55-45-59(51-109-113(5,101)102)83(47-55)70(94)33-17-9-7-6-8-12-31-64(91)46-80(52-103-42-34-62(89)27-15-10-13-25-60(87)29-18-21-39-106-77-56(2)71(95)74(98)65(48-84)110-77,53-104-43-35-63(90)28-16-11-14-26-61(88)30-19-22-40-107-78-57(3)72(96)75(99)66(49-85)111-78)54-105-44-36-69(93)82-38-24-37-81-68(92)32-20-23-41-108-79-58(4)73(97)76(100)67(50-86)112-79/h55-59,65-67,71-79,84-86,95-100H,5-54H2,1-4H3,(H,81,92)(H,82,93)(H,101,102)/q-1/t55-,56?,57?,58?,59+,65?,66?,67?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?/m1/s1.

What are the key properties of [(2S,4R)-1-[12,12-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-13-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-10-oxotridecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid?

[(2S,4R)-1-[12,12-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-13-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-10-oxotridecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid has a molecular weight of 1639.97 g/mol, XLogP of 5.09, 66 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-1-[12,12-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-13-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-10-oxotridecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid is sourced from PubChem (CID 158054713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).