5-[3-[2-[2-[2-[2-[[(2S)-6-[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl methyl hydrogen phosphate;ethane

C70H130N9O35P — CID 162189572

About 5-[3-[2-[2-[2-[2-[[(2S)-6-[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl methyl hydrogen phosphate;ethane

5-[3-[2-[2-[2-[2-[[(2S)-6-[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl methyl hydrogen phosphate;ethane (PubChem CID 162189572) has the molecular formula C70H130N9O35P and a molecular weight of 1688.81 g/mol. Its IUPAC name is 5-[3-[2-[2-[2-[2-[[(2S)-6-[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl methyl hydrogen phosphate;ethane.

Molecular Properties

• Compound Name: 5-[3-[2-[2-[2-[2-[[(2S)-6-[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl methyl hydrogen phosphate;ethane
• PubChem CID: 162189572
• Molecular Formula: C70H130N9O35P
• Molecular Weight: 1688.81 g/mol
• Exact Mass: 1687.84
• IUPAC Name: 5-[3-[2-[2-[2-[2-[[(2S)-6-[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl methyl hydrogen phosphate;ethane
• SMILES: CC.COP(=O)(O)OCCCCCNC(=O)CCOCCOCCOCCOCCNC(=O)[C@H](CCCCNC(=O)CCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)NC(=O)[C@H](CCCCNC(=O)CCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)NC(=O)CCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O
• InChI: InChI=1S/C68H124N9O35P.C2H6/c1-43(81)73-55-61(91)58(88)48(40-78)110-66(55)106-37-34-100-24-15-52(85)70-19-9-6-12-46(64(94)72-21-27-103-29-31-105-33-32-104-30-28-99-23-14-51(84)69-18-8-5-11-22-109-113(96,97)98-4)77-65(95)47(76-54(87)17-26-102-36-39-108-68-57(75-45(3)83)63(93)60(90)50(42-80)112-68)13-7-10-20-71-53(86)16-25-101-35-38-107-67-56(74-44(2)82)62(92)59(89)49(41-79)111-67;1-2/h46-50,55-63,66-68,78-80,88-93H,5-42H2,1-4H3,(H,69,84)(H,70,85)(H,71,86)(H,72,94)(H,73,81)(H,74,82)(H,75,83)(H,76,87)(H,77,95)(H,96,97);1-2H3/t46-,47-,48?,49?,50?,55?,56?,57?,58?,59?,60?,61?,62?,63?,66?,67?,68?;/m0./s1
• InChIKey: ZQCSLBLNKVCKOD-OTBBQPHOSA-N
• XLogP: -6.72
• TPSA: 619.72 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 34
• Rotatable Bonds: 64
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1688.81
LogP ≤ 5	-6.72
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	34

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 5-[3-[2-[2-[2-[2-[[(2S)-6-[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl methyl hydrogen phosphate;ethane?

The IUPAC name of 5-[3-[2-[2-[2-[2-[[(2S)-6-[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl methyl hydrogen phosphate;ethane (CID 162189572) is 5-[3-[2-[2-[2-[2-[[(2S)-6-[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl methyl hydrogen phosphate;ethane.

What is the SMILES notation for 5-[3-[2-[2-[2-[2-[[(2S)-6-[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl methyl hydrogen phosphate;ethane?

The canonical SMILES for 5-[3-[2-[2-[2-[2-[[(2S)-6-[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl methyl hydrogen phosphate;ethane is CC.COP(=O)(O)OCCCCCNC(=O)CCOCCOCCOCCOCCNC(=O)[C@H](CCCCNC(=O)CCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)NC(=O)[C@H](CCCCNC(=O)CCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)NC(=O)CCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O.

What is the InChIKey of 5-[3-[2-[2-[2-[2-[[(2S)-6-[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl methyl hydrogen phosphate;ethane?

The InChIKey is ZQCSLBLNKVCKOD-OTBBQPHOSA-N. The full InChI is InChI=1S/C68H124N9O35P.C2H6/c1-43(81)73-55-61(91)58(88)48(40-78)110-66(55)106-37-34-100-24-15-52(85)70-19-9-6-12-46(64(94)72-21-27-103-29-31-105-33-32-104-30-28-99-23-14-51(84)69-18-8-5-11-22-109-113(96,97)98-4)77-65(95)47(76-54(87)17-26-102-36-39-108-68-57(75-45(3)83)63(93)60(90)50(42-80)112-68)13-7-10-20-71-53(86)16-25-101-35-38-107-67-56(74-44(2)82)62(92)59(89)49(41-79)111-67;1-2/h46-50,55-63,66-68,78-80,88-93H,5-42H2,1-4H3,(H,69,84)(H,70,85)(H,71,86)(H,72,94)(H,73,81)(H,74,82)(H,75,83)(H,76,87)(H,77,95)(H,96,97);1-2H3/t46-,47-,48?,49?,50?,55?,56?,57?,58?,59?,60?,61?,62?,63?,66?,67?,68?;/m0./s1.

What are the key properties of 5-[3-[2-[2-[2-[2-[[(2S)-6-[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl methyl hydrogen phosphate;ethane?

5-[3-[2-[2-[2-[2-[[(2S)-6-[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl methyl hydrogen phosphate;ethane has a molecular weight of 1688.81 g/mol, XLogP of -6.72, 64 rotatable bonds, 19 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-[2-[2-[2-[[(2S)-6-[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl methyl hydrogen phosphate;ethane is sourced from PubChem (CID 162189572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).