N-[6-[2-[6-[[17-[14-(4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-2,8,12-trihydroxy-7,9,13-trimethylpentadecyl]-14-ethyl-1,7,9,13,23,25,27,33,34-nonahydroxy-4,18,24,30-tetramethyl-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

C106H185N3O44 — CID 163054247

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]-14-ethyl-1,7,9,13,23,25,27,33,34-nonahydroxy-4,18,24,30-tetramethyl-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]-14-ethyl-1,7,9,13,23,25,27,33,34-nonahydroxy-4,18,24,30-tetramethyl-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 163054247) has the molecular formula C106H185N3O44 and a molecular weight of 2205.62 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]-14-ethyl-1,7,9,13,23,25,27,33,34-nonahydroxy-4,18,24,30-tetramethyl-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]-14-ethyl-1,7,9,13,23,25,27,33,34-nonahydroxy-4,18,24,30-tetramethyl-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: 163054247
• Molecular Formula: C106H185N3O44
• Molecular Weight: 2205.62 g/mol
• Exact Mass: 2204.23
• 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]-14-ethyl-1,7,9,13,23,25,27,33,34-nonahydroxy-4,18,24,30-tetramethyl-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: CCC1C(=O)OC(CC(O)CCCCC(C)C(O)C(C)CCC(O)C(C)C(C)OC2CC(C)(NC(C)=O)C(O)C(C)O2)C(C)C=CC=CC(O)C(C)C(O)CC(O)CC(OC2OC(CO)C(O)C(O)C2O)C(C)C2CC(O)C(O)C(O)(CC(OC3OC(C)C(OC4OC(C)C(O)C(OC5CC(NC(C)=O)C(O)C(C)O5)C4O)C(OC4CC(NC(C)=O)C(O)C(C)O4)C3OC3OC(C)C(O)C(O)C3O)C(C)CCC(O)CC(O)CC=CC1O)O2
• InChI: InChI=1S/C106H185N3O44/c1-20-67-72(120)31-25-29-63(114)36-65(116)34-32-47(3)78(147-104-97(152-101-91(131)89(129)86(126)56(12)142-101)96(150-81-41-69(108-61(17)112)85(125)55(11)140-81)94(58(14)144-104)151-103-93(133)95(87(127)57(13)143-103)149-80-40-68(107-60(16)111)84(124)54(10)139-80)43-106(137)99(135)74(122)42-77(153-106)52(8)76(146-102-92(132)90(130)88(128)79(45-110)148-102)39-66(117)37-73(121)51(7)70(118)30-24-22-26-46(2)75(145-100(67)136)38-64(115)28-23-21-27-48(4)83(123)49(5)33-35-71(119)50(6)53(9)138-82-44-105(19,109-62(18)113)98(134)59(15)141-82/h22,24-26,30-31,46-59,63-99,101-104,110,114-135,137H,20-21,23,27-29,32-45H2,1-19H3,(H,107,111)(H,108,112)(H,109,113)
• InChIKey: BAUMKSDCIXAHTR-UHFFFAOYSA-N
• XLogP: -2.09
• TPSA: 737.57 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 44
• Rotatable Bonds: 33
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2205.62
LogP ≤ 5	-2.09
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]-14-ethyl-1,7,9,13,23,25,27,33,34-nonahydroxy-4,18,24,30-tetramethyl-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]-14-ethyl-1,7,9,13,23,25,27,33,34-nonahydroxy-4,18,24,30-tetramethyl-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 163054247) 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]-14-ethyl-1,7,9,13,23,25,27,33,34-nonahydroxy-4,18,24,30-tetramethyl-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]-14-ethyl-1,7,9,13,23,25,27,33,34-nonahydroxy-4,18,24,30-tetramethyl-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]-14-ethyl-1,7,9,13,23,25,27,33,34-nonahydroxy-4,18,24,30-tetramethyl-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 CCC1C(=O)OC(CC(O)CCCCC(C)C(O)C(C)CCC(O)C(C)C(C)OC2CC(C)(NC(C)=O)C(O)C(C)O2)C(C)C=CC=CC(O)C(C)C(O)CC(O)CC(OC2OC(CO)C(O)C(O)C2O)C(C)C2CC(O)C(O)C(O)(CC(OC3OC(C)C(OC4OC(C)C(O)C(OC5CC(NC(C)=O)C(O)C(C)O5)C4O)C(OC4CC(NC(C)=O)C(O)C(C)O4)C3OC3OC(C)C(O)C(O)C3O)C(C)CCC(O)CC(O)CC=CC1O)O2.

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]-14-ethyl-1,7,9,13,23,25,27,33,34-nonahydroxy-4,18,24,30-tetramethyl-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 BAUMKSDCIXAHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H185N3O44/c1-20-67-72(120)31-25-29-63(114)36-65(116)34-32-47(3)78(147-104-97(152-101-91(131)89(129)86(126)56(12)142-101)96(150-81-41-69(108-61(17)112)85(125)55(11)140-81)94(58(14)144-104)151-103-93(133)95(87(127)57(13)143-103)149-80-40-68(107-60(16)111)84(124)54(10)139-80)43-106(137)99(135)74(122)42-77(153-106)52(8)76(146-102-92(132)90(130)88(128)79(45-110)148-102)39-66(117)37-73(121)51(7)70(118)30-24-22-26-46(2)75(145-100(67)136)38-64(115)28-23-21-27-48(4)83(123)49(5)33-35-71(119)50(6)53(9)138-82-44-105(19,109-62(18)113)98(134)59(15)141-82/h22,24-26,30-31,46-59,63-99,101-104,110,114-135,137H,20-21,23,27-29,32-45H2,1-19H3,(H,107,111)(H,108,112)(H,109,113).

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]-14-ethyl-1,7,9,13,23,25,27,33,34-nonahydroxy-4,18,24,30-tetramethyl-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]-14-ethyl-1,7,9,13,23,25,27,33,34-nonahydroxy-4,18,24,30-tetramethyl-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 2205.62 g/mol, XLogP of -2.09, 33 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]-14-ethyl-1,7,9,13,23,25,27,33,34-nonahydroxy-4,18,24,30-tetramethyl-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 163054247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).