[(2R,3S,5R)-3-[[(2S,4R)-1-[10-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;ethane

C107H202N12O39P2 — CID 162154270

About [(2R,3S,5R)-3-[[(2S,4R)-1-[10-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;ethane

[(2R,3S,5R)-3-[[(2S,4R)-1-[10-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;ethane (PubChem CID 162154270) has the molecular formula C107H202N12O39P2 and a molecular weight of 2342.79 g/mol. Its IUPAC name is [(2R,3S,5R)-3-[[(2S,4R)-1-[10-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;ethane.

Molecular Properties

• Compound Name: [(2R,3S,5R)-3-[[(2S,4R)-1-[10-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;ethane
• PubChem CID: 162154270
• Molecular Formula: C107H202N12O39P2
• Molecular Weight: 2342.79 g/mol
• Exact Mass: 2341.37
• IUPAC Name: [(2R,3S,5R)-3-[[(2S,4R)-1-[10-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;ethane
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.COP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1OP(=O)(O)OC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCC(=O)NC(COCCC(=O)CCCCCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)(COCCC(=O)CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)COCCC(=O)NCCCCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O
• InChI: InChI=1S/C91H154N12O39P2.8C2H6/c1-57(107)98-76-83(122)80(119)67(47-104)139-88(76)133-38-21-16-28-61(110)24-10-9-11-25-63(112)33-41-130-52-91(53-131-42-34-64(113)27-15-20-36-93-71(115)30-18-23-40-135-90-78(100-59(3)109)85(124)82(121)69(49-106)141-90,54-132-43-35-72(116)94-37-19-14-26-62(111)29-17-22-39-134-89-77(99-58(2)108)84(123)81(120)68(48-105)140-89)101-73(117)31-12-7-5-6-8-13-32-74(118)102-46-65(114)44-60(102)50-136-144(127,128)142-66-45-75(138-70(66)51-137-143(125,126)129-4)103-56-97-79-86(92)95-55-96-87(79)103;8*1-2/h55-56,60,65-70,75-78,80-85,88-90,104-106,114,119-124H,5-54H2,1-4H3,(H,93,115)(H,94,116)(H,98,107)(H,99,108)(H,100,109)(H,101,117)(H,125,126)(H,127,128)(H2,92,95,96);8*1-2H3/t60-,65+,66-,67?,68?,69?,70+,75+,76?,77?,78?,80-,81-,82-,83+,84+,85+,88+,89+,90+,91?;;;;;;;;/m0......../s1
• InChIKey: ZLPQEVJEMIKJAY-VIQMEONTSA-N
• XLogP: 7.52
• TPSA: 738.93 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 42
• Rotatable Bonds: 75
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2342.79
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	19
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 [(2R,3S,5R)-3-[[(2S,4R)-1-[10-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;ethane?

The IUPAC name of [(2R,3S,5R)-3-[[(2S,4R)-1-[10-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;ethane (CID 162154270) is [(2R,3S,5R)-3-[[(2S,4R)-1-[10-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;ethane.

What is the SMILES notation for [(2R,3S,5R)-3-[[(2S,4R)-1-[10-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;ethane?

The canonical SMILES for [(2R,3S,5R)-3-[[(2S,4R)-1-[10-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;ethane is CC.CC.CC.CC.CC.CC.CC.CC.COP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1OP(=O)(O)OC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCC(=O)NC(COCCC(=O)CCCCCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)(COCCC(=O)CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)COCCC(=O)NCCCCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O.

What is the InChIKey of [(2R,3S,5R)-3-[[(2S,4R)-1-[10-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;ethane?

The InChIKey is ZLPQEVJEMIKJAY-VIQMEONTSA-N. The full InChI is InChI=1S/C91H154N12O39P2.8C2H6/c1-57(107)98-76-83(122)80(119)67(47-104)139-88(76)133-38-21-16-28-61(110)24-10-9-11-25-63(112)33-41-130-52-91(53-131-42-34-64(113)27-15-20-36-93-71(115)30-18-23-40-135-90-78(100-59(3)109)85(124)82(121)69(49-106)141-90,54-132-43-35-72(116)94-37-19-14-26-62(111)29-17-22-39-134-89-77(99-58(2)108)84(123)81(120)68(48-105)140-89)101-73(117)31-12-7-5-6-8-13-32-74(118)102-46-65(114)44-60(102)50-136-144(127,128)142-66-45-75(138-70(66)51-137-143(125,126)129-4)103-56-97-79-86(92)95-55-96-87(79)103;8*1-2/h55-56,60,65-70,75-78,80-85,88-90,104-106,114,119-124H,5-54H2,1-4H3,(H,93,115)(H,94,116)(H,98,107)(H,99,108)(H,100,109)(H,101,117)(H,125,126)(H,127,128)(H2,92,95,96);8*1-2H3/t60-,65+,66-,67?,68?,69?,70+,75+,76?,77?,78?,80-,81-,82-,83+,84+,85+,88+,89+,90+,91?;;;;;;;;/m0......../s1.

What are the key properties of [(2R,3S,5R)-3-[[(2S,4R)-1-[10-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;ethane?

[(2R,3S,5R)-3-[[(2S,4R)-1-[10-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;ethane has a molecular weight of 2342.79 g/mol, XLogP of 7.52, 75 rotatable bonds, 19 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-3-[[(2S,4R)-1-[10-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;ethane is sourced from PubChem (CID 162154270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).