[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2-[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]methoxy]pentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl hydrogen phosphate

C69H126N5O36P3 — CID 159576403

IUPAC[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2-[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]methoxy]pentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl hydrogen phosphate
SMILESCOCC(COCCCOP(=O)(O)OC1CCN(C(=O)CCCCOCC2OC(CO)C(O)C(O)C2C)CC1)(COCCCOP(=O)(O)OC1CCN(C(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CC1)COCCCOP(=O)(O)OC1CCN(C(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CC1
InChIInChI=1S/C69H126N5O36P3/c1-46-55(105-52(38-75)62(84)61(46)83)41-96-29-8-5-14-56(80)72-23-17-49(18-24-72)108-111(89,90)102-35-11-30-97-43-69(42-95-4,44-98-31-12-36-103-112(91,92)109-50-19-25-73(26-20-50)57(81)15-6-9-33-100-67-59(70-47(2)78)65(87)63(85)53(39-76)106-67)45-99-32-13-37-104-113(93,94)110-51-21-27-74(28-22-51)58(82)16-7-10-34-101-68-60(71-48(3)79)66(88)64(86)54(40-77)107-68/h46,49-55,59-68,75-77,83-88H,5-45H2,1-4H3,(H,70,78)(H,71,79)(H,89,90)(H,91,92)(H,93,94)
InChIKeyXDVJBJVBEJKEQW-UHFFFAOYSA-N
MW1694.69 g/mol
LogP-1.22
Rot. Bonds53

About [1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2-[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]methoxy]pentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl hydrogen phosphate

[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2-[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]methoxy]pentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl hydrogen phosphate (PubChem CID 159576403) has the molecular formula C69H126N5O36P3 and a molecular weight of 1694.69 g/mol. Its IUPAC name is [1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2-[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]methoxy]pentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl hydrogen phosphate.

Molecular Properties

Compound Name[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2-[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]methoxy]pentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl hydrogen phosphate
PubChem CID159576403
Molecular FormulaC69H126N5O36P3
Molecular Weight1694.69 g/mol
Exact Mass1693.74
IUPAC Name[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2-[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]methoxy]pentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl hydrogen phosphate
SMILESCOCC(COCCCOP(=O)(O)OC1CCN(C(=O)CCCCOCC2OC(CO)C(O)C(O)C2C)CC1)(COCCCOP(=O)(O)OC1CCN(C(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CC1)COCCCOP(=O)(O)OC1CCN(C(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CC1
InChIInChI=1S/C69H126N5O36P3/c1-46-55(105-52(38-75)62(84)61(46)83)41-96-29-8-5-14-56(80)72-23-17-49(18-24-72)108-111(89,90)102-35-11-30-97-43-69(42-95-4,44-98-31-12-36-103-112(91,92)109-50-19-25-73(26-20-50)57(81)15-6-9-33-100-67-59(70-47(2)78)65(87)63(85)53(39-76)106-67)45-99-32-13-37-104-113(93,94)110-51-21-27-74(28-22-51)58(82)16-7-10-34-101-68-60(71-48(3)79)66(88)64(86)54(40-77)107-68/h46,49-55,59-68,75-77,83-88H,5-45H2,1-4H3,(H,70,78)(H,71,79)(H,89,90)(H,91,92)(H,93,94)
InChIKeyXDVJBJVBEJKEQW-UHFFFAOYSA-N
XLogP-1.22
TPSA560.78 Ų
H-Bond Donors14
H-Bond Acceptors33
Rotatable Bonds53
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001694.69
LogP ≤ 5-1.22
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze [1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2-[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]methoxy]pentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2-[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]methoxy]pentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl hydrogen phosphate?
The IUPAC name of [1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2-[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]methoxy]pentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl hydrogen phosphate (CID 159576403) is [1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2-[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]methoxy]pentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl hydrogen phosphate.
What is the SMILES notation for [1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2-[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]methoxy]pentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl hydrogen phosphate?
The canonical SMILES for [1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2-[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]methoxy]pentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl hydrogen phosphate is COCC(COCCCOP(=O)(O)OC1CCN(C(=O)CCCCOCC2OC(CO)C(O)C(O)C2C)CC1)(COCCCOP(=O)(O)OC1CCN(C(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CC1)COCCCOP(=O)(O)OC1CCN(C(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CC1.
What is the InChIKey of [1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2-[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]methoxy]pentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl hydrogen phosphate?
The InChIKey is XDVJBJVBEJKEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H126N5O36P3/c1-46-55(105-52(38-75)62(84)61(46)83)41-96-29-8-5-14-56(80)72-23-17-49(18-24-72)108-111(89,90)102-35-11-30-97-43-69(42-95-4,44-98-31-12-36-103-112(91,92)109-50-19-25-73(26-20-50)57(81)15-6-9-33-100-67-59(70-47(2)78)65(87)63(85)53(39-76)106-67)45-99-32-13-37-104-113(93,94)110-51-21-27-74(28-22-51)58(82)16-7-10-34-101-68-60(71-48(3)79)66(88)64(86)54(40-77)107-68/h46,49-55,59-68,75-77,83-88H,5-45H2,1-4H3,(H,70,78)(H,71,79)(H,89,90)(H,91,92)(H,93,94).
What are the key properties of [1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2-[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]methoxy]pentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl hydrogen phosphate?
[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2-[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]methoxy]pentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl hydrogen phosphate has a molecular weight of 1694.69 g/mol, XLogP of -1.22, 53 rotatable bonds, 14 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2-[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]methoxy]pentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl hydrogen phosphate is sourced from PubChem (CID 159576403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).