4-[2-[4-(4-cyclohexyl-4-methoxycyclohexyl)phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide

C69H92N10O21S2 — CID 90926716

About 4-[2-[4-(4-cyclohexyl-4-methoxycyclohexyl)phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide

4-[2-[4-(4-cyclohexyl-4-methoxycyclohexyl)phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide (PubChem CID 90926716) has the molecular formula C69H92N10O21S2 and a molecular weight of 1461.68 g/mol. Its IUPAC name is 4-[2-[4-(4-cyclohexyl-4-methoxycyclohexyl)phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[4-(4-cyclohexyl-4-methoxycyclohexyl)phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide
• PubChem CID: 90926716
• Molecular Formula: C69H92N10O21S2
• Molecular Weight: 1461.68 g/mol
• Exact Mass: 1460.59
• IUPAC Name: 4-[2-[4-(4-cyclohexyl-4-methoxycyclohexyl)phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide
• SMILES: COC1(C2CCCCC2)CCC(c2ccc(-c3cn4cc(-c5ccc(C(=O)N[C@H]6C[C@@H](O)CNC(=O)[C@@H]7[C@@H](O)[C@@H](C)CN7C(=O)[C@H]([C@H](O)CCNC(CO)CO)NC(=O)[C@H]([C@H](O)Cc7ccc(O)c(OSOOO)c7)NC(=O)[C@@H]7C[C@@H](O)CN7C(=O)[C@H]([C@@H](C)O)NC6=O)cc5)nc4s3)cc2)CC1
• InChI: InChI=1S/C69H92N10O21S2/c1-36-30-79-59(60(36)88)65(93)71-29-46(83)27-48(72-61(89)43-16-12-41(13-17-43)49-32-77-33-55(101-68(77)73-49)42-14-10-39(11-15-42)40-19-22-69(97-3,23-20-40)44-7-5-4-6-8-44)62(90)74-56(37(2)82)66(94)78-31-47(84)28-50(78)63(91)75-57(53(87)25-38-9-18-51(85)54(26-38)98-102-100-99-96)64(92)76-58(67(79)95)52(86)21-24-70-45(34-80)35-81/h9-18,26,32-33,36-37,40,44-48,50,52-53,56-60,70,80-88,96H,4-8,19-25,27-31,34-35H2,1-3H3,(H,71,93)(H,72,89)(H,74,90)(H,75,91)(H,76,92)/t36-,37+,40?,46+,47+,48-,50-,52+,53+,56-,57-,58-,59-,60-,69?/m0/s1
• InChIKey: PTPKQUFUWCYWGB-IAKZEMHQSA-N
• XLogP: 0.70
• TPSA: 454.67 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1461.68
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-cyclohexyl-4-methoxycyclohexyl)phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?

The IUPAC name of 4-[2-[4-(4-cyclohexyl-4-methoxycyclohexyl)phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide (CID 90926716) is 4-[2-[4-(4-cyclohexyl-4-methoxycyclohexyl)phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide.

What is the SMILES notation for 4-[2-[4-(4-cyclohexyl-4-methoxycyclohexyl)phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?

The canonical SMILES for 4-[2-[4-(4-cyclohexyl-4-methoxycyclohexyl)phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide is COC1(C2CCCCC2)CCC(c2ccc(-c3cn4cc(-c5ccc(C(=O)N[C@H]6C[C@@H](O)CNC(=O)[C@@H]7[C@@H](O)[C@@H](C)CN7C(=O)[C@H]([C@H](O)CCNC(CO)CO)NC(=O)[C@H]([C@H](O)Cc7ccc(O)c(OSOOO)c7)NC(=O)[C@@H]7C[C@@H](O)CN7C(=O)[C@H]([C@@H](C)O)NC6=O)cc5)nc4s3)cc2)CC1.

What is the InChIKey of 4-[2-[4-(4-cyclohexyl-4-methoxycyclohexyl)phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?

The InChIKey is PTPKQUFUWCYWGB-IAKZEMHQSA-N. The full InChI is InChI=1S/C69H92N10O21S2/c1-36-30-79-59(60(36)88)65(93)71-29-46(83)27-48(72-61(89)43-16-12-41(13-17-43)49-32-77-33-55(101-68(77)73-49)42-14-10-39(11-15-42)40-19-22-69(97-3,23-20-40)44-7-5-4-6-8-44)62(90)74-56(37(2)82)66(94)78-31-47(84)28-50(78)63(91)75-57(53(87)25-38-9-18-51(85)54(26-38)98-102-100-99-96)64(92)76-58(67(79)95)52(86)21-24-70-45(34-80)35-81/h9-18,26,32-33,36-37,40,44-48,50,52-53,56-60,70,80-88,96H,4-8,19-25,27-31,34-35H2,1-3H3,(H,71,93)(H,72,89)(H,74,90)(H,75,91)(H,76,92)/t36-,37+,40?,46+,47+,48-,50-,52+,53+,56-,57-,58-,59-,60-,69?/m0/s1.

What are the key properties of 4-[2-[4-(4-cyclohexyl-4-methoxycyclohexyl)phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?

4-[2-[4-(4-cyclohexyl-4-methoxycyclohexyl)phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide has a molecular weight of 1461.68 g/mol, XLogP of 0.70, 22 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(4-cyclohexyl-4-methoxycyclohexyl)phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide is sourced from PubChem (CID 90926716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).