2-[(1R,4S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-23-[6-[tert-butyl(methyl)amino]hexyl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,17,20,32,35,38-nonaoxo-24-oxa-32λ4-thia-6,12,18,21,30,34,37-heptazahexacyclo[21.10.5.216,31.125,29.06,10.028,39]hentetraconta-25(41),26,28,31(39)-tetraen-4-yl]acetamide

C53H79N9O14S — CID 148911246

About 2-[(1R,4S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-23-[6-[tert-butyl(methyl)amino]hexyl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,17,20,32,35,38-nonaoxo-24-oxa-32λ4-thia-6,12,18,21,30,34,37-heptazahexacyclo[21.10.5.216,31.125,29.06,10.028,39]hentetraconta-25(41),26,28,31(39)-tetraen-4-yl]acetamide

2-[(1R,4S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-23-[6-[tert-butyl(methyl)amino]hexyl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,17,20,32,35,38-nonaoxo-24-oxa-32λ4-thia-6,12,18,21,30,34,37-heptazahexacyclo[21.10.5.216,31.125,29.06,10.028,39]hentetraconta-25(41),26,28,31(39)-tetraen-4-yl]acetamide (PubChem CID 148911246) has the molecular formula C53H79N9O14S and a molecular weight of 1098.33 g/mol. Its IUPAC name is 2-[(1R,4S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-23-[6-[tert-butyl(methyl)amino]hexyl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,17,20,32,35,38-nonaoxo-24-oxa-32λ4-thia-6,12,18,21,30,34,37-heptazahexacyclo[21.10.5.216,31.125,29.06,10.028,39]hentetraconta-25(41),26,28,31(39)-tetraen-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,4S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-23-[6-[tert-butyl(methyl)amino]hexyl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,17,20,32,35,38-nonaoxo-24-oxa-32λ4-thia-6,12,18,21,30,34,37-heptazahexacyclo[21.10.5.216,31.125,29.06,10.028,39]hentetraconta-25(41),26,28,31(39)-tetraen-4-yl]acetamide
• PubChem CID: 148911246
• Molecular Formula: C53H79N9O14S
• Molecular Weight: 1098.33 g/mol
• Exact Mass: 1097.55
• IUPAC Name: 2-[(1R,4S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-23-[6-[tert-butyl(methyl)amino]hexyl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,17,20,32,35,38-nonaoxo-24-oxa-32λ4-thia-6,12,18,21,30,34,37-heptazahexacyclo[21.10.5.216,31.125,29.06,10.028,39]hentetraconta-25(41),26,28,31(39)-tetraen-4-yl]acetamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)CC(=O)[C@@H]3CS(=O)c4[nH]c5cc(ccc5c4C2)OC1(CCCCCCN(C)C(C)(C)C)C(=O)NCC(=O)N3
• InChI: InChI=1S/C53H79N9O14S/c1-8-28(2)46-53(15-11-9-10-12-16-61(7)52(4,5)6)51(74)56-24-43(69)57-37-27-77(75)49-35(34-14-13-33(76-53)22-36(34)58-49)17-30(47(71)55-23-44(70)59-46)18-40(66)45(29(3)41(67)26-63)60-48(72)38-21-32(64)25-62(38)50(73)31(19-39(37)65)20-42(54)68/h13-14,22,28-32,37-38,41,45-46,58,63-64,67H,8-12,15-21,23-27H2,1-7H3,(H2,54,68)(H,55,71)(H,56,74)(H,57,69)(H,59,70)(H,60,72)/t28-,29-,30+,31-,32+,37-,38-,41-,45-,46-,53?,77?/m0/s1
• InChIKey: PIRDQAFEGTTYBM-YZRTXAIXSA-N
• XLogP: -0.63
• TPSA: 349.06 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.33
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-23-[6-[tert-butyl(methyl)amino]hexyl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,17,20,32,35,38-nonaoxo-24-oxa-32λ4-thia-6,12,18,21,30,34,37-heptazahexacyclo[21.10.5.216,31.125,29.06,10.028,39]hentetraconta-25(41),26,28,31(39)-tetraen-4-yl]acetamide?

The IUPAC name of 2-[(1R,4S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-23-[6-[tert-butyl(methyl)amino]hexyl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,17,20,32,35,38-nonaoxo-24-oxa-32λ4-thia-6,12,18,21,30,34,37-heptazahexacyclo[21.10.5.216,31.125,29.06,10.028,39]hentetraconta-25(41),26,28,31(39)-tetraen-4-yl]acetamide (CID 148911246) is 2-[(1R,4S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-23-[6-[tert-butyl(methyl)amino]hexyl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,17,20,32,35,38-nonaoxo-24-oxa-32λ4-thia-6,12,18,21,30,34,37-heptazahexacyclo[21.10.5.216,31.125,29.06,10.028,39]hentetraconta-25(41),26,28,31(39)-tetraen-4-yl]acetamide.

What is the SMILES notation for 2-[(1R,4S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-23-[6-[tert-butyl(methyl)amino]hexyl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,17,20,32,35,38-nonaoxo-24-oxa-32λ4-thia-6,12,18,21,30,34,37-heptazahexacyclo[21.10.5.216,31.125,29.06,10.028,39]hentetraconta-25(41),26,28,31(39)-tetraen-4-yl]acetamide?

The canonical SMILES for 2-[(1R,4S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-23-[6-[tert-butyl(methyl)amino]hexyl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,17,20,32,35,38-nonaoxo-24-oxa-32λ4-thia-6,12,18,21,30,34,37-heptazahexacyclo[21.10.5.216,31.125,29.06,10.028,39]hentetraconta-25(41),26,28,31(39)-tetraen-4-yl]acetamide is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)CC(=O)[C@@H]3CS(=O)c4[nH]c5cc(ccc5c4C2)OC1(CCCCCCN(C)C(C)(C)C)C(=O)NCC(=O)N3.

What is the InChIKey of 2-[(1R,4S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-23-[6-[tert-butyl(methyl)amino]hexyl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,17,20,32,35,38-nonaoxo-24-oxa-32λ4-thia-6,12,18,21,30,34,37-heptazahexacyclo[21.10.5.216,31.125,29.06,10.028,39]hentetraconta-25(41),26,28,31(39)-tetraen-4-yl]acetamide?

The InChIKey is PIRDQAFEGTTYBM-YZRTXAIXSA-N. The full InChI is InChI=1S/C53H79N9O14S/c1-8-28(2)46-53(15-11-9-10-12-16-61(7)52(4,5)6)51(74)56-24-43(69)57-37-27-77(75)49-35(34-14-13-33(76-53)22-36(34)58-49)17-30(47(71)55-23-44(70)59-46)18-40(66)45(29(3)41(67)26-63)60-48(72)38-21-32(64)25-62(38)50(73)31(19-39(37)65)20-42(54)68/h13-14,22,28-32,37-38,41,45-46,58,63-64,67H,8-12,15-21,23-27H2,1-7H3,(H2,54,68)(H,55,71)(H,56,74)(H,57,69)(H,59,70)(H,60,72)/t28-,29-,30+,31-,32+,37-,38-,41-,45-,46-,53?,77?/m0/s1.

What are the key properties of 2-[(1R,4S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-23-[6-[tert-butyl(methyl)amino]hexyl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,17,20,32,35,38-nonaoxo-24-oxa-32λ4-thia-6,12,18,21,30,34,37-heptazahexacyclo[21.10.5.216,31.125,29.06,10.028,39]hentetraconta-25(41),26,28,31(39)-tetraen-4-yl]acetamide?

2-[(1R,4S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-23-[6-[tert-butyl(methyl)amino]hexyl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,17,20,32,35,38-nonaoxo-24-oxa-32λ4-thia-6,12,18,21,30,34,37-heptazahexacyclo[21.10.5.216,31.125,29.06,10.028,39]hentetraconta-25(41),26,28,31(39)-tetraen-4-yl]acetamide has a molecular weight of 1098.33 g/mol, XLogP of -0.63, 14 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-23-[6-[tert-butyl(methyl)amino]hexyl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,17,20,32,35,38-nonaoxo-24-oxa-32λ4-thia-6,12,18,21,30,34,37-heptazahexacyclo[21.10.5.216,31.125,29.06,10.028,39]hentetraconta-25(41),26,28,31(39)-tetraen-4-yl]acetamide is sourced from PubChem (CID 148911246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).