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-5-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-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-[(2R,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-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide

C103H182N4O42 — CID 10034561

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-5-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-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-[(2R,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-methyloxan-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-5-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-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-[(2R,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-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide (PubChem CID 10034561) has the molecular formula C103H182N4O42 and a molecular weight of 2148.57 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-5-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-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-[(2R,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-methyloxan-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-5-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-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-[(2R,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-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide
• PubChem CID: 10034561
• Molecular Formula: C103H182N4O42
• Molecular Weight: 2148.57 g/mol
• Exact Mass: 2147.22
• 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-5-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-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-[(2R,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-methyloxan-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](C)[C@@H](N)[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/C103H182N4O42/c1-44-24-20-22-28-67(115)49(6)70(118)35-64(114)37-73(142-99-89(128)87(126)85(124)76(43-108)144-99)51(8)74-40-71(119)96(131)103(133,149-74)41-75(45(2)30-32-63(113)34-61(111)27-23-29-68(116)50(7)97(132)141-72(44)36-62(112)26-21-19-25-46(3)81(120)47(4)31-33-69(117)48(5)52(9)134-79-42-102(18,105)95(130)58(15)137-79)143-101-94(148-98-88(127)86(125)80(104)53(10)138-98)93(146-78-39-66(107-60(17)110)83(122)55(12)136-78)91(57(14)140-101)147-100-90(129)92(84(123)56(13)139-100)145-77-38-65(106-59(16)109)82(121)54(11)135-77/h20,22-24,28-29,44-58,61-96,98-101,108,111-131,133H,19,21,25-27,30-43,104-105H2,1-18H3,(H,106,109)(H,107,110)/b24-20+,28-22+,29-23+/t44?,45?,46?,47?,48?,49?,50?,51?,52?,53-,54-,55-,56-,57-,58+,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: JEZBVMIACODUIG-QLULULNYSA-N
• XLogP: -2.69
• TPSA: 740.28 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 44
• Rotatable Bonds: 31
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2148.57
LogP ≤ 5	-2.69
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-[(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-5-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-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-[(2R,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-methyloxan-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-5-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-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-[(2R,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-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide (CID 10034561) 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-5-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-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-[(2R,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-methyloxan-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-5-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-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-[(2R,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-methyloxan-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-5-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-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-[(2R,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-methyloxan-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](C)[C@@H](N)[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-5-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-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-[(2R,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-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide?

The InChIKey is JEZBVMIACODUIG-QLULULNYSA-N. The full InChI is InChI=1S/C103H182N4O42/c1-44-24-20-22-28-67(115)49(6)70(118)35-64(114)37-73(142-99-89(128)87(126)85(124)76(43-108)144-99)51(8)74-40-71(119)96(131)103(133,149-74)41-75(45(2)30-32-63(113)34-61(111)27-23-29-68(116)50(7)97(132)141-72(44)36-62(112)26-21-19-25-46(3)81(120)47(4)31-33-69(117)48(5)52(9)134-79-42-102(18,105)95(130)58(15)137-79)143-101-94(148-98-88(127)86(125)80(104)53(10)138-98)93(146-78-39-66(107-60(17)110)83(122)55(12)136-78)91(57(14)140-101)147-100-90(129)92(84(123)56(13)139-100)145-77-38-65(106-59(16)109)82(121)54(11)135-77/h20,22-24,28-29,44-58,61-96,98-101,108,111-131,133H,19,21,25-27,30-43,104-105H2,1-18H3,(H,106,109)(H,107,110)/b24-20+,28-22+,29-23+/t44?,45?,46?,47?,48?,49?,50?,51?,52?,53-,54-,55-,56-,57-,58+,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-5-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-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-[(2R,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-methyloxan-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-5-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-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-[(2R,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-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide has a molecular weight of 2148.57 g/mol, XLogP of -2.69, 31 rotatable bonds, 27 hydrogen bond donors, and 44 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-5-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-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-[(2R,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-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide is sourced from PubChem (CID 10034561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).