(2R,5S,6R)-N-[11-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-11-oxoundecyl]-5-hydroxy-6-(hydroxymethyl)oxane-2-carboxamide

C79H141N11O32 — CID 176596969

About (2R,5S,6R)-N-[11-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-11-oxoundecyl]-5-hydroxy-6-(hydroxymethyl)oxane-2-carboxamide

(2R,5S,6R)-N-[11-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-11-oxoundecyl]-5-hydroxy-6-(hydroxymethyl)oxane-2-carboxamide (PubChem CID 176596969) has the molecular formula C79H141N11O32 and a molecular weight of 1757.04 g/mol. Its IUPAC name is (2R,5S,6R)-N-[11-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-11-oxoundecyl]-5-hydroxy-6-(hydroxymethyl)oxane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,5S,6R)-N-[11-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-11-oxoundecyl]-5-hydroxy-6-(hydroxymethyl)oxane-2-carboxamide
• PubChem CID: 176596969
• Molecular Formula: C79H141N11O32
• Molecular Weight: 1757.04 g/mol
• Exact Mass: 1755.97
• IUPAC Name: (2R,5S,6R)-N-[11-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-11-oxoundecyl]-5-hydroxy-6-(hydroxymethyl)oxane-2-carboxamide
• SMILES: CC(=O)NC1C(OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCCCCCCCNC(=O)[C@H]2CC[C@H](O)[C@@H](CO)O2)OC(CO)C(O)C1O
• InChI: InChI=1S/C79H141N11O32/c1-50(95)87-66-72(109)69(106)56(44-92)120-76(66)116-37-15-11-21-59(99)80-31-18-34-83-62(102)27-40-113-47-79(90-65(105)24-10-8-6-4-5-7-9-14-30-86-75(112)54-26-25-53(98)55(43-91)119-54,48-114-41-28-63(103)84-35-19-32-81-60(100)22-12-16-38-117-77-67(88-51(2)96)73(110)70(107)57(45-93)121-77)49-115-42-29-64(104)85-36-20-33-82-61(101)23-13-17-39-118-78-68(89-52(3)97)74(111)71(108)58(46-94)122-78/h53-58,66-74,76-78,91-94,98,106-111H,4-49H2,1-3H3,(H,80,99)(H,81,100)(H,82,101)(H,83,102)(H,84,103)(H,85,104)(H,86,112)(H,87,95)(H,88,96)(H,89,97)(H,90,105)/t53-,54+,55+,56?,57?,58?,66?,67?,68?,69?,70?,71?,72?,73?,74?,76?,77?,78?,79?/m0/s1
• InChIKey: KEEUCMQDFFXXGF-PJTZOIMOSA-N
• XLogP: -6.15
• TPSA: 634.93 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 32
• Rotatable Bonds: 65
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1757.04
LogP ≤ 5	-6.15
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-N-[11-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-11-oxoundecyl]-5-hydroxy-6-(hydroxymethyl)oxane-2-carboxamide?

The IUPAC name of (2R,5S,6R)-N-[11-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-11-oxoundecyl]-5-hydroxy-6-(hydroxymethyl)oxane-2-carboxamide (CID 176596969) is (2R,5S,6R)-N-[11-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-11-oxoundecyl]-5-hydroxy-6-(hydroxymethyl)oxane-2-carboxamide.

What is the SMILES notation for (2R,5S,6R)-N-[11-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-11-oxoundecyl]-5-hydroxy-6-(hydroxymethyl)oxane-2-carboxamide?

The canonical SMILES for (2R,5S,6R)-N-[11-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-11-oxoundecyl]-5-hydroxy-6-(hydroxymethyl)oxane-2-carboxamide is CC(=O)NC1C(OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCCCCCCCNC(=O)[C@H]2CC[C@H](O)[C@@H](CO)O2)OC(CO)C(O)C1O.

What is the InChIKey of (2R,5S,6R)-N-[11-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-11-oxoundecyl]-5-hydroxy-6-(hydroxymethyl)oxane-2-carboxamide?

The InChIKey is KEEUCMQDFFXXGF-PJTZOIMOSA-N. The full InChI is InChI=1S/C79H141N11O32/c1-50(95)87-66-72(109)69(106)56(44-92)120-76(66)116-37-15-11-21-59(99)80-31-18-34-83-62(102)27-40-113-47-79(90-65(105)24-10-8-6-4-5-7-9-14-30-86-75(112)54-26-25-53(98)55(43-91)119-54,48-114-41-28-63(103)84-35-19-32-81-60(100)22-12-16-38-117-77-67(88-51(2)96)73(110)70(107)57(45-93)121-77)49-115-42-29-64(104)85-36-20-33-82-61(101)23-13-17-39-118-78-68(89-52(3)97)74(111)71(108)58(46-94)122-78/h53-58,66-74,76-78,91-94,98,106-111H,4-49H2,1-3H3,(H,80,99)(H,81,100)(H,82,101)(H,83,102)(H,84,103)(H,85,104)(H,86,112)(H,87,95)(H,88,96)(H,89,97)(H,90,105)/t53-,54+,55+,56?,57?,58?,66?,67?,68?,69?,70?,71?,72?,73?,74?,76?,77?,78?,79?/m0/s1.

What are the key properties of (2R,5S,6R)-N-[11-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-11-oxoundecyl]-5-hydroxy-6-(hydroxymethyl)oxane-2-carboxamide?

(2R,5S,6R)-N-[11-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-11-oxoundecyl]-5-hydroxy-6-(hydroxymethyl)oxane-2-carboxamide has a molecular weight of 1757.04 g/mol, XLogP of -6.15, 65 rotatable bonds, 22 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,6R)-N-[11-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-11-oxoundecyl]-5-hydroxy-6-(hydroxymethyl)oxane-2-carboxamide is sourced from PubChem (CID 176596969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).