N-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-6-[[(11E,19E,21E)-17-[14-[(2R,4S,5S,6S)-4-amino-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide

C103H181N3O44 — CID 10261032

About N-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-6-[[(11E,19E,21E)-17-[14-[(2R,4S,5S,6S)-4-amino-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide

N-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-6-[[(11E,19E,21E)-17-[14-[(2R,4S,5S,6S)-4-amino-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide (PubChem CID 10261032) has the molecular formula C103H181N3O44 and a molecular weight of 2165.56 g/mol. Its IUPAC name is N-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-6-[[(11E,19E,21E)-17-[14-[(2R,4S,5S,6S)-4-amino-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-6-[[(11E,19E,21E)-17-[14-[(2R,4S,5S,6S)-4-amino-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide
• PubChem CID: 10261032
• Molecular Formula: C103H181N3O44
• Molecular Weight: 2165.56 g/mol
• Exact Mass: 2164.20
• IUPAC Name: N-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-6-[[(11E,19E,21E)-17-[14-[(2R,4S,5S,6S)-4-amino-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide
• SMILES: CC(=O)N[C@@H]1C[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4C[C@@H](NC(C)=O)[C@H](O)[C@@H](C)O4)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](OC4CC5(O)OC(CC(O)C5O)C(C)C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC(O)CC(O)C(C)C(O)/C=C/C=C/C(C)C(CC(O)CCCCC(C)C(O)C(C)CCC(O)C(C)C(C)O[C@H]5C[C@](C)(N)[C@H](O)[C@H](C)O5)OC(=O)C(C)C(O)/C=C/CC(O)CC(O)CCC4C)O[C@@H]3C)O[C@H](C)[C@H]2O)O[C@H](C)[C@H]1O
• InChI: InChI=1S/C103H181N3O44/c1-44-23-19-21-27-66(115)49(6)69(118)34-63(114)36-72(142-98-88(128)86(126)84(124)75(42-107)144-98)51(8)73-39-70(119)96(132)103(134,150-73)40-74(45(2)29-31-62(113)33-60(111)26-22-28-67(116)50(7)97(133)141-71(44)35-61(112)25-20-18-24-46(3)80(120)47(4)30-32-68(117)48(5)52(9)135-79-41-102(17,104)95(131)57(14)138-79)143-101-94(149-99-89(129)87(127)85(125)76(43-108)145-99)93(147-78-38-65(106-59(16)110)82(122)54(11)137-78)91(56(13)140-101)148-100-90(130)92(83(123)55(12)139-100)146-77-37-64(105-58(15)109)81(121)53(10)136-77/h19,21-23,27-28,44-57,60-96,98-101,107-108,111-132,134H,18,20,24-26,29-43,104H2,1-17H3,(H,105,109)(H,106,110)/b23-19+,27-21+,28-22+/t44?,45?,46?,47?,48?,49?,50?,51?,52?,53-,54-,55-,56-,57+,60?,61?,62?,63?,64-,65-,66?,67?,68?,69?,70?,71?,72?,73?,74?,75-,76-,77+,78+,79-,80?,81-,82-,83-,84-,85-,86+,87+,88-,89-,90-,91-,92+,93+,94-,95-,96?,98-,99+,100+,101+,102+,103?/m1/s1
• InChIKey: VLZWYOCCTYGWJO-HVIAKNBLSA-N
• XLogP: -3.68
• TPSA: 754.72 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 45
• Rotatable Bonds: 32
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2165.56
LogP ≤ 5	-3.68
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	45

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-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-6-[[(11E,19E,21E)-17-[14-[(2R,4S,5S,6S)-4-amino-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-6-[[(11E,19E,21E)-17-[14-[(2R,4S,5S,6S)-4-amino-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide (CID 10261032) is N-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-6-[[(11E,19E,21E)-17-[14-[(2R,4S,5S,6S)-4-amino-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-6-[[(11E,19E,21E)-17-[14-[(2R,4S,5S,6S)-4-amino-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-6-[[(11E,19E,21E)-17-[14-[(2R,4S,5S,6S)-4-amino-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide is CC(=O)N[C@@H]1C[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4C[C@@H](NC(C)=O)[C@H](O)[C@@H](C)O4)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](OC4CC5(O)OC(CC(O)C5O)C(C)C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC(O)CC(O)C(C)C(O)/C=C/C=C/C(C)C(CC(O)CCCCC(C)C(O)C(C)CCC(O)C(C)C(C)O[C@H]5C[C@](C)(N)[C@H](O)[C@H](C)O5)OC(=O)C(C)C(O)/C=C/CC(O)CC(O)CCC4C)O[C@@H]3C)O[C@H](C)[C@H]2O)O[C@H](C)[C@H]1O.

What is the InChIKey of N-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-6-[[(11E,19E,21E)-17-[14-[(2R,4S,5S,6S)-4-amino-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide?

The InChIKey is VLZWYOCCTYGWJO-HVIAKNBLSA-N. The full InChI is InChI=1S/C103H181N3O44/c1-44-23-19-21-27-66(115)49(6)69(118)34-63(114)36-72(142-98-88(128)86(126)84(124)75(42-107)144-98)51(8)73-39-70(119)96(132)103(134,150-73)40-74(45(2)29-31-62(113)33-60(111)26-22-28-67(116)50(7)97(133)141-71(44)35-61(112)25-20-18-24-46(3)80(120)47(4)30-32-68(117)48(5)52(9)135-79-41-102(17,104)95(131)57(14)138-79)143-101-94(149-99-89(129)87(127)85(125)76(43-108)145-99)93(147-78-38-65(106-59(16)110)82(122)54(11)137-78)91(56(13)140-101)148-100-90(130)92(83(123)55(12)139-100)146-77-37-64(105-58(15)109)81(121)53(10)136-77/h19,21-23,27-28,44-57,60-96,98-101,107-108,111-132,134H,18,20,24-26,29-43,104H2,1-17H3,(H,105,109)(H,106,110)/b23-19+,27-21+,28-22+/t44?,45?,46?,47?,48?,49?,50?,51?,52?,53-,54-,55-,56-,57+,60?,61?,62?,63?,64-,65-,66?,67?,68?,69?,70?,71?,72?,73?,74?,75-,76-,77+,78+,79-,80?,81-,82-,83-,84-,85-,86+,87+,88-,89-,90-,91-,92+,93+,94-,95-,96?,98-,99+,100+,101+,102+,103?/m1/s1.

What are the key properties of N-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-6-[[(11E,19E,21E)-17-[14-[(2R,4S,5S,6S)-4-amino-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide?

N-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-6-[[(11E,19E,21E)-17-[14-[(2R,4S,5S,6S)-4-amino-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 2165.56 g/mol, XLogP of -3.68, 32 rotatable bonds, 28 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-6-[[(11E,19E,21E)-17-[14-[(2R,4S,5S,6S)-4-amino-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 10261032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).