N-[6-[2-[6-[[17-[14-(4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-2,8,12-trihydroxy-7,9,13-trimethylpentadecyl]-1,7,9,13,23,25,27,33,34-nonahydroxy-4,14,18,24,30-pentamethyl-15-oxo-29-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-4-(4-acetamido-5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide

C105H183N3O44 — CID 163055784

About N-[6-[2-[6-[[17-[14-(4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-2,8,12-trihydroxy-7,9,13-trimethylpentadecyl]-1,7,9,13,23,25,27,33,34-nonahydroxy-4,14,18,24,30-pentamethyl-15-oxo-29-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-4-(4-acetamido-5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide

N-[6-[2-[6-[[17-[14-(4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-2,8,12-trihydroxy-7,9,13-trimethylpentadecyl]-1,7,9,13,23,25,27,33,34-nonahydroxy-4,14,18,24,30-pentamethyl-15-oxo-29-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-4-(4-acetamido-5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide (PubChem CID 163055784) has the molecular formula C105H183N3O44 and a molecular weight of 2191.60 g/mol. Its IUPAC name is N-[6-[2-[6-[[17-[14-(4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-2,8,12-trihydroxy-7,9,13-trimethylpentadecyl]-1,7,9,13,23,25,27,33,34-nonahydroxy-4,14,18,24,30-pentamethyl-15-oxo-29-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-4-(4-acetamido-5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[6-[2-[6-[[17-[14-(4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-2,8,12-trihydroxy-7,9,13-trimethylpentadecyl]-1,7,9,13,23,25,27,33,34-nonahydroxy-4,14,18,24,30-pentamethyl-15-oxo-29-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-4-(4-acetamido-5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide
• PubChem CID: 163055784
• Molecular Formula: C105H183N3O44
• Molecular Weight: 2191.60 g/mol
• Exact Mass: 2190.22
• IUPAC Name: N-[6-[2-[6-[[17-[14-(4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-2,8,12-trihydroxy-7,9,13-trimethylpentadecyl]-1,7,9,13,23,25,27,33,34-nonahydroxy-4,14,18,24,30-pentamethyl-15-oxo-29-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-4-(4-acetamido-5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide
• SMILES: CC(=O)NC1CC(OC2C(O)C(C)OC(OC3C(C)OC(OC4CC5(O)OC(CC(O)C5O)C(C)C(OC5OC(CO)C(O)C(O)C5O)CC(O)CC(O)C(C)C(O)C=CC=CC(C)C(CC(O)CCCCC(C)C(O)C(C)CCC(O)C(C)C(C)OC5CC(C)(NC(C)=O)C(O)C(C)O5)OC(=O)C(C)C(O)C=CCC(O)CC(O)CCC4C)C(OC4OC(C)C(O)C(O)C4O)C3OC3CC(NC(C)=O)C(O)C(C)O3)C2O)OC(C)C1O
• InChI: InChI=1S/C105H183N3O44/c1-45-25-21-23-29-69(117)50(6)72(120)36-66(116)38-75(145-101-91(131)89(129)87(127)78(44-109)147-101)52(8)76-41-73(121)98(134)105(136,152-76)42-77(46(2)31-33-65(115)35-63(113)28-24-30-70(118)51(7)99(135)144-74(45)37-64(114)27-22-20-26-47(3)82(122)48(4)32-34-71(119)49(5)53(9)137-81-43-104(19,108-62(18)112)97(133)59(15)140-81)146-103-96(151-100-90(130)88(128)85(125)56(12)141-100)95(149-80-40-68(107-61(17)111)84(124)55(11)139-80)93(58(14)143-103)150-102-92(132)94(86(126)57(13)142-102)148-79-39-67(106-60(16)110)83(123)54(10)138-79/h21,23-25,29-30,45-59,63-98,100-103,109,113-134,136H,20,22,26-28,31-44H2,1-19H3,(H,106,110)(H,107,111)(H,108,112)
• InChIKey: ZYWQNTICKGPAAH-UHFFFAOYSA-N
• XLogP: -2.48
• TPSA: 737.57 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 44
• Rotatable Bonds: 32
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2191.60
LogP ≤ 5	-2.48
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[6-[[17-[14-(4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-2,8,12-trihydroxy-7,9,13-trimethylpentadecyl]-1,7,9,13,23,25,27,33,34-nonahydroxy-4,14,18,24,30-pentamethyl-15-oxo-29-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-4-(4-acetamido-5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide?

The IUPAC name of N-[6-[2-[6-[[17-[14-(4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-2,8,12-trihydroxy-7,9,13-trimethylpentadecyl]-1,7,9,13,23,25,27,33,34-nonahydroxy-4,14,18,24,30-pentamethyl-15-oxo-29-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-4-(4-acetamido-5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide (CID 163055784) is N-[6-[2-[6-[[17-[14-(4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-2,8,12-trihydroxy-7,9,13-trimethylpentadecyl]-1,7,9,13,23,25,27,33,34-nonahydroxy-4,14,18,24,30-pentamethyl-15-oxo-29-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-4-(4-acetamido-5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide.

What is the SMILES notation for N-[6-[2-[6-[[17-[14-(4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-2,8,12-trihydroxy-7,9,13-trimethylpentadecyl]-1,7,9,13,23,25,27,33,34-nonahydroxy-4,14,18,24,30-pentamethyl-15-oxo-29-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-4-(4-acetamido-5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide?

The canonical SMILES for N-[6-[2-[6-[[17-[14-(4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-2,8,12-trihydroxy-7,9,13-trimethylpentadecyl]-1,7,9,13,23,25,27,33,34-nonahydroxy-4,14,18,24,30-pentamethyl-15-oxo-29-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-4-(4-acetamido-5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide is CC(=O)NC1CC(OC2C(O)C(C)OC(OC3C(C)OC(OC4CC5(O)OC(CC(O)C5O)C(C)C(OC5OC(CO)C(O)C(O)C5O)CC(O)CC(O)C(C)C(O)C=CC=CC(C)C(CC(O)CCCCC(C)C(O)C(C)CCC(O)C(C)C(C)OC5CC(C)(NC(C)=O)C(O)C(C)O5)OC(=O)C(C)C(O)C=CCC(O)CC(O)CCC4C)C(OC4OC(C)C(O)C(O)C4O)C3OC3CC(NC(C)=O)C(O)C(C)O3)C2O)OC(C)C1O.

What is the InChIKey of N-[6-[2-[6-[[17-[14-(4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-2,8,12-trihydroxy-7,9,13-trimethylpentadecyl]-1,7,9,13,23,25,27,33,34-nonahydroxy-4,14,18,24,30-pentamethyl-15-oxo-29-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-4-(4-acetamido-5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide?

The InChIKey is ZYWQNTICKGPAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H183N3O44/c1-45-25-21-23-29-69(117)50(6)72(120)36-66(116)38-75(145-101-91(131)89(129)87(127)78(44-109)147-101)52(8)76-41-73(121)98(134)105(136,152-76)42-77(46(2)31-33-65(115)35-63(113)28-24-30-70(118)51(7)99(135)144-74(45)37-64(114)27-22-20-26-47(3)82(122)48(4)32-34-71(119)49(5)53(9)137-81-43-104(19,108-62(18)112)97(133)59(15)140-81)146-103-96(151-100-90(130)88(128)85(125)56(12)141-100)95(149-80-40-68(107-61(17)111)84(124)55(11)139-80)93(58(14)143-103)150-102-92(132)94(86(126)57(13)142-102)148-79-39-67(106-60(16)110)83(123)54(10)138-79/h21,23-25,29-30,45-59,63-98,100-103,109,113-134,136H,20,22,26-28,31-44H2,1-19H3,(H,106,110)(H,107,111)(H,108,112).

What are the key properties of N-[6-[2-[6-[[17-[14-(4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-2,8,12-trihydroxy-7,9,13-trimethylpentadecyl]-1,7,9,13,23,25,27,33,34-nonahydroxy-4,14,18,24,30-pentamethyl-15-oxo-29-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-4-(4-acetamido-5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide?

N-[6-[2-[6-[[17-[14-(4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-2,8,12-trihydroxy-7,9,13-trimethylpentadecyl]-1,7,9,13,23,25,27,33,34-nonahydroxy-4,14,18,24,30-pentamethyl-15-oxo-29-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-4-(4-acetamido-5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide has a molecular weight of 2191.60 g/mol, XLogP of -2.48, 32 rotatable bonds, 27 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-[6-[[17-[14-(4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-2,8,12-trihydroxy-7,9,13-trimethylpentadecyl]-1,7,9,13,23,25,27,33,34-nonahydroxy-4,14,18,24,30-pentamethyl-15-oxo-29-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-4-(4-acetamido-5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide is sourced from PubChem (CID 163055784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).