N-(6-aminohexyl)-2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;tert-butyl N-[6-[[2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]hexyl]carbamate;molecular iodine;hydroiodide

C99H147I3N18O30S2 — CID 160966607

About N-(6-aminohexyl)-2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;tert-butyl N-[6-[[2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]hexyl]carbamate;molecular iodine;hydroiodide

N-(6-aminohexyl)-2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;tert-butyl N-[6-[[2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]hexyl]carbamate;molecular iodine;hydroiodide (PubChem CID 160966607) has the molecular formula C99H147I3N18O30S2 and a molecular weight of 2514.21 g/mol. Its IUPAC name is N-(6-aminohexyl)-2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;tert-butyl N-[6-[[2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]hexyl]carbamate;molecular iodine;hydroiodide.

Molecular Properties

• Compound Name: N-(6-aminohexyl)-2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;tert-butyl N-[6-[[2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]hexyl]carbamate;molecular iodine;hydroiodide
• PubChem CID: 160966607
• Molecular Formula: C99H147I3N18O30S2
• Molecular Weight: 2514.21 g/mol
• Exact Mass: 2512.71
• IUPAC Name: N-(6-aminohexyl)-2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;tert-butyl N-[6-[[2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]hexyl]carbamate;molecular iodine;hydroiodide
• 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]3CC(O)CN3C(=O)[C@H](CC(=O)NCCCCCCN)CC(=O)C(C[S@@](=O)c3[nH]c4cc(O)ccc4c3C2)NC(=O)CNC1=O.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]3CC(O)CN3C(=O)[C@H](CC(=O)NCCCCCCNC(=O)OC(C)(C)C)CC(=O)C(C[S@@](=O)c3[nH]c4cc(O)ccc4c3C2)NC(=O)CNC1=O.I.II
• InChI: InChI=1S/C52H77N9O16S.C47H69N9O14S.I2.HI/c1-7-27(2)44-48(73)56-22-42(69)57-36-26-78(76)49-34(33-13-12-31(63)20-35(33)58-49)16-29(46(71)55-23-43(70)59-44)17-39(66)45(28(3)40(67)25-62)60-47(72)37-21-32(64)24-61(37)50(74)30(18-38(36)65)19-41(68)53-14-10-8-9-11-15-54-51(75)77-52(4,5)6;1-4-24(2)41-45(68)51-19-39(64)52-33-23-71(70)46-31(30-10-9-28(58)17-32(30)53-46)13-26(43(66)50-20-40(65)54-41)14-36(61)42(25(3)37(62)22-57)55-44(67)34-18-29(59)21-56(34)47(69)27(15-35(33)60)16-38(63)49-12-8-6-5-7-11-48;1-2;/h12-13,20,27-30,32,36-37,40,44-45,58,62-64,67H,7-11,14-19,21-26H2,1-6H3,(H,53,68)(H,54,75)(H,55,71)(H,56,73)(H,57,69)(H,59,70)(H,60,72);9-10,17,24-27,29,33-34,37,41-42,53,57-59,62H,4-8,11-16,18-23,48H2,1-3H3,(H,49,63)(H,50,66)(H,51,68)(H,52,64)(H,54,65)(H,55,67);;1H/t27-,28-,29-,30-,32?,36?,37-,40-,44-,45-,78+;24-,25-,26-,27-,29?,33?,34-,37-,41-,42-,71+;;/m00../s1
• InChIKey: MHCXOHPLWMTZCP-OPBCBTMGSA-N
• XLogP: -1.22
• TPSA: 750.01 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 31
• Rotatable Bonds: 27
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2514.21
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-aminohexyl)-2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;tert-butyl N-[6-[[2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]hexyl]carbamate;molecular iodine;hydroiodide?

The IUPAC name of N-(6-aminohexyl)-2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;tert-butyl N-[6-[[2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]hexyl]carbamate;molecular iodine;hydroiodide (CID 160966607) is N-(6-aminohexyl)-2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;tert-butyl N-[6-[[2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]hexyl]carbamate;molecular iodine;hydroiodide.

What is the SMILES notation for N-(6-aminohexyl)-2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;tert-butyl N-[6-[[2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]hexyl]carbamate;molecular iodine;hydroiodide?

The canonical SMILES for N-(6-aminohexyl)-2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;tert-butyl N-[6-[[2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]hexyl]carbamate;molecular iodine;hydroiodide 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]3CC(O)CN3C(=O)[C@H](CC(=O)NCCCCCCN)CC(=O)C(C[S@@](=O)c3[nH]c4cc(O)ccc4c3C2)NC(=O)CNC1=O.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]3CC(O)CN3C(=O)[C@H](CC(=O)NCCCCCCNC(=O)OC(C)(C)C)CC(=O)C(C[S@@](=O)c3[nH]c4cc(O)ccc4c3C2)NC(=O)CNC1=O.I.II.

What is the InChIKey of N-(6-aminohexyl)-2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;tert-butyl N-[6-[[2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]hexyl]carbamate;molecular iodine;hydroiodide?

The InChIKey is MHCXOHPLWMTZCP-OPBCBTMGSA-N. The full InChI is InChI=1S/C52H77N9O16S.C47H69N9O14S.I2.HI/c1-7-27(2)44-48(73)56-22-42(69)57-36-26-78(76)49-34(33-13-12-31(63)20-35(33)58-49)16-29(46(71)55-23-43(70)59-44)17-39(66)45(28(3)40(67)25-62)60-47(72)37-21-32(64)24-61(37)50(74)30(18-38(36)65)19-41(68)53-14-10-8-9-11-15-54-51(75)77-52(4,5)6;1-4-24(2)41-45(68)51-19-39(64)52-33-23-71(70)46-31(30-10-9-28(58)17-32(30)53-46)13-26(43(66)50-20-40(65)54-41)14-36(61)42(25(3)37(62)22-57)55-44(67)34-18-29(59)21-56(34)47(69)27(15-35(33)60)16-38(63)49-12-8-6-5-7-11-48;1-2;/h12-13,20,27-30,32,36-37,40,44-45,58,62-64,67H,7-11,14-19,21-26H2,1-6H3,(H,53,68)(H,54,75)(H,55,71)(H,56,73)(H,57,69)(H,59,70)(H,60,72);9-10,17,24-27,29,33-34,37,41-42,53,57-59,62H,4-8,11-16,18-23,48H2,1-3H3,(H,49,63)(H,50,66)(H,51,68)(H,52,64)(H,54,65)(H,55,67);;1H/t27-,28-,29-,30-,32?,36?,37-,40-,44-,45-,78+;24-,25-,26-,27-,29?,33?,34-,37-,41-,42-,71+;;/m00../s1.

What are the key properties of N-(6-aminohexyl)-2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;tert-butyl N-[6-[[2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]hexyl]carbamate;molecular iodine;hydroiodide?

N-(6-aminohexyl)-2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;tert-butyl N-[6-[[2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]hexyl]carbamate;molecular iodine;hydroiodide has a molecular weight of 2514.21 g/mol, XLogP of -1.22, 27 rotatable bonds, 24 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-aminohexyl)-2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;tert-butyl N-[6-[[2-[(4S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]hexyl]carbamate;molecular iodine;hydroiodide is sourced from PubChem (CID 160966607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).