[2-[3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[6-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate

C83H137NO27P2 — CID 45479227

About [2-[3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[6-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate

[2-[3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[6-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate (PubChem CID 45479227) has the molecular formula C83H137NO27P2 and a molecular weight of 1642.94 g/mol. Its IUPAC name is [2-[3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[6-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [2-[3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[6-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate
• PubChem CID: 45479227
• Molecular Formula: C83H137NO27P2
• Molecular Weight: 1642.94 g/mol
• Exact Mass: 1641.89
• IUPAC Name: [2-[3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[6-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate
• SMILES: CC(=O)NC1C(OP(=O)(O)OP(=O)(O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)OC(CO)C(O)C1OC1OC(C)C(O)C(OC2OC(COC3OC(C(O)CO)C(O)C3O)C(O)C(O)C2O)C1OC(C)=O
• InChI: InChI=1S/C83H137NO27P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(97,98)111-113(99,100)110-80-68(84-63(14)87)77(71(92)66(49-86)105-80)108-83-79(104-64(15)88)78(69(90)62(13)103-83)109-82-74(95)72(93)70(91)67(106-82)50-101-81-75(96)73(94)76(107-81)65(89)48-85/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,85-86,89-96H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,87)(H,97,98)(H,99,100)/b52-28+,53-30+,54-32+,55-34+,56-36+,57-38+,58-40+,59-42+,60-44+,61-46+
• InChIKey: SOZYQWIVOMQYML-KIWKAZHESA-N
• XLogP: 11.48
• TPSA: 424.60 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 49
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1642.94
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[6-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate?

The IUPAC name of [2-[3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[6-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate (CID 45479227) is [2-[3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[6-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [2-[3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[6-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate?

The canonical SMILES for [2-[3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[6-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate is CC(=O)NC1C(OP(=O)(O)OP(=O)(O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)OC(CO)C(O)C1OC1OC(C)C(O)C(OC2OC(COC3OC(C(O)CO)C(O)C3O)C(O)C(O)C2O)C1OC(C)=O.

What is the InChIKey of [2-[3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[6-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate?

The InChIKey is SOZYQWIVOMQYML-KIWKAZHESA-N. The full InChI is InChI=1S/C83H137NO27P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(97,98)111-113(99,100)110-80-68(84-63(14)87)77(71(92)66(49-86)105-80)108-83-79(104-64(15)88)78(69(90)62(13)103-83)109-82-74(95)72(93)70(91)67(106-82)50-101-81-75(96)73(94)76(107-81)65(89)48-85/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,85-86,89-96H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,87)(H,97,98)(H,99,100)/b52-28+,53-30+,54-32+,55-34+,56-36+,57-38+,58-40+,59-42+,60-44+,61-46+.

What are the key properties of [2-[3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[6-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate?

[2-[3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[6-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate has a molecular weight of 1642.94 g/mol, XLogP of 11.48, 49 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[6-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 45479227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).