3-(3-amino-1-hydroxypropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone

C62H86N12O14S — CID 11434803

About 3-(3-amino-1-hydroxypropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone

3-(3-amino-1-hydroxypropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone (PubChem CID 11434803) has the molecular formula C62H86N12O14S and a molecular weight of 1255.51 g/mol. Its IUPAC name is 3-(3-amino-1-hydroxypropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone.

Molecular Properties

• Compound Name: 3-(3-amino-1-hydroxypropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone
• PubChem CID: 11434803
• Molecular Formula: C62H86N12O14S
• Molecular Weight: 1255.51 g/mol
• Exact Mass: 1254.61
• IUPAC Name: 3-(3-amino-1-hydroxypropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone
• SMILES: COc1cc(CC(O)C2NC(=O)C3CC(O)CN3C(=O)C(C(C)O)NC(=O)C(NCc3ccc(-c4nnc(-c5ccc(N6CCN(C7CCC(C)CC7)CC6)cc5)s4)cc3)CC(O)CNC(=O)C3C(O)C(C)CN3C(=O)C(C(O)CCN)NC2=O)ccc1O
• InChI: InChI=1S/C62H86N12O14S/c1-33-5-14-40(15-6-33)71-21-23-72(24-22-71)41-16-12-39(13-17-41)60-70-69-59(89-60)38-10-7-36(8-11-38)29-64-44-27-42(76)30-65-58(85)53-54(81)34(2)31-74(53)62(87)52(47(79)19-20-63)68-57(84)51(48(80)25-37-9-18-46(78)49(26-37)88-4)67-56(83)45-28-43(77)32-73(45)61(86)50(35(3)75)66-55(44)82/h7-13,16-18,26,33-35,40,42-45,47-48,50-54,64,75-81H,5-6,14-15,19-25,27-32,63H2,1-4H3,(H,65,85)(H,66,82)(H,67,83)(H,68,84)
• InChIKey: QZKXVCZLFMPGTF-UHFFFAOYSA-N
• XLogP: -1.06
• TPSA: 378.17 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.51
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1-hydroxypropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone?

The IUPAC name of 3-(3-amino-1-hydroxypropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone (CID 11434803) is 3-(3-amino-1-hydroxypropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone.

What is the SMILES notation for 3-(3-amino-1-hydroxypropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone?

The canonical SMILES for 3-(3-amino-1-hydroxypropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone is COc1cc(CC(O)C2NC(=O)C3CC(O)CN3C(=O)C(C(C)O)NC(=O)C(NCc3ccc(-c4nnc(-c5ccc(N6CCN(C7CCC(C)CC7)CC6)cc5)s4)cc3)CC(O)CNC(=O)C3C(O)C(C)CN3C(=O)C(C(O)CCN)NC2=O)ccc1O.

What is the InChIKey of 3-(3-amino-1-hydroxypropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone?

The InChIKey is QZKXVCZLFMPGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H86N12O14S/c1-33-5-14-40(15-6-33)71-21-23-72(24-22-71)41-16-12-39(13-17-41)60-70-69-59(89-60)38-10-7-36(8-11-38)29-64-44-27-42(76)30-65-58(85)53-54(81)34(2)31-74(53)62(87)52(47(79)19-20-63)68-57(84)51(48(80)25-37-9-18-46(78)49(26-37)88-4)67-56(83)45-28-43(77)32-73(45)61(86)50(35(3)75)66-55(44)82/h7-13,16-18,26,33-35,40,42-45,47-48,50-54,64,75-81H,5-6,14-15,19-25,27-32,63H2,1-4H3,(H,65,85)(H,66,82)(H,67,83)(H,68,84).

What are the key properties of 3-(3-amino-1-hydroxypropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone?

3-(3-amino-1-hydroxypropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone has a molecular weight of 1255.51 g/mol, XLogP of -1.06, 15 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-amino-1-hydroxypropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone is sourced from PubChem (CID 11434803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).