57-benzyl-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenyl-2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(57),3(64),6,15,17,19,42(61),44,52(60),53,55,58-dodecaen-12,34-diyne-23,25-dione

C75H84N4O8 — CID 163163193

About 57-benzyl-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenyl-2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(57),3(64),6,15,17,19,42(61),44,52(60),53,55,58-dodecaen-12,34-diyne-23,25-dione

57-benzyl-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenyl-2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(57),3(64),6,15,17,19,42(61),44,52(60),53,55,58-dodecaen-12,34-diyne-23,25-dione (PubChem CID 163163193) has the molecular formula C75H84N4O8 and a molecular weight of 1169.52 g/mol. Its IUPAC name is 57-benzyl-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenyl-2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(57),3(64),6,15,17,19,42(61),44,52(60),53,55,58-dodecaen-12,34-diyne-23,25-dione.

Molecular Properties

• Compound Name: 57-benzyl-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenyl-2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(57),3(64),6,15,17,19,42(61),44,52(60),53,55,58-dodecaen-12,34-diyne-23,25-dione
• PubChem CID: 163163193
• Molecular Formula: C75H84N4O8
• Molecular Weight: 1169.52 g/mol
• Exact Mass: 1168.63
• IUPAC Name: 57-benzyl-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenyl-2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(57),3(64),6,15,17,19,42(61),44,52(60),53,55,58-dodecaen-12,34-diyne-23,25-dione
• SMILES: COc1cc2c(cc1O)C(c1ccccc1)C#CC1CC3CC4=CCNC(=C4)Nc4cc5c(O)c(ccc5cc4Cc4ccccc4)CC(O)CNCC(C)c4c[nH]c(c4)C45CCCCC4C#CCCCCC(C(C3)CC1C(=O)C(O)C(=O)CC2)C5O
• InChI: InChI=1S/C75H84N4O8/c1-46-43-76-45-59(80)37-54-23-22-52-36-56(32-47-15-7-5-8-16-47)65(41-64(52)71(54)83)79-70-35-48(28-30-77-70)31-49-33-51-24-26-60(50-17-9-6-10-18-50)62-42-67(82)68(87-2)39-53(62)25-27-66(81)73(85)72(84)63(51)38-55(34-49)61-21-12-4-3-11-19-58-20-13-14-29-75(58,74(61)86)69-40-57(46)44-78-69/h5-10,15-18,22-23,28,35-36,39-42,44,46,49,51,55,58-61,63,73-74,76-80,82-83,85-86H,3-4,12-14,20-21,25,27,29-34,37-38,43,45H2,1-2H3
• InChIKey: RSHCOEUNUDVVLK-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 196.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1169.52
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 57-benzyl-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenyl-2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(57),3(64),6,15,17,19,42(61),44,52(60),53,55,58-dodecaen-12,34-diyne-23,25-dione?

The IUPAC name of 57-benzyl-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenyl-2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(57),3(64),6,15,17,19,42(61),44,52(60),53,55,58-dodecaen-12,34-diyne-23,25-dione (CID 163163193) is 57-benzyl-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenyl-2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(57),3(64),6,15,17,19,42(61),44,52(60),53,55,58-dodecaen-12,34-diyne-23,25-dione.

What is the SMILES notation for 57-benzyl-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenyl-2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(57),3(64),6,15,17,19,42(61),44,52(60),53,55,58-dodecaen-12,34-diyne-23,25-dione?

The canonical SMILES for 57-benzyl-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenyl-2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(57),3(64),6,15,17,19,42(61),44,52(60),53,55,58-dodecaen-12,34-diyne-23,25-dione is COc1cc2c(cc1O)C(c1ccccc1)C#CC1CC3CC4=CCNC(=C4)Nc4cc5c(O)c(ccc5cc4Cc4ccccc4)CC(O)CNCC(C)c4c[nH]c(c4)C45CCCCC4C#CCCCCC(C(C3)CC1C(=O)C(O)C(=O)CC2)C5O.

What is the InChIKey of 57-benzyl-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenyl-2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(57),3(64),6,15,17,19,42(61),44,52(60),53,55,58-dodecaen-12,34-diyne-23,25-dione?

The InChIKey is RSHCOEUNUDVVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H84N4O8/c1-46-43-76-45-59(80)37-54-23-22-52-36-56(32-47-15-7-5-8-16-47)65(41-64(52)71(54)83)79-70-35-48(28-30-77-70)31-49-33-51-24-26-60(50-17-9-6-10-18-50)62-42-67(82)68(87-2)39-53(62)25-27-66(81)73(85)72(84)63(51)38-55(34-49)61-21-12-4-3-11-19-58-20-13-14-29-75(58,74(61)86)69-40-57(46)44-78-69/h5-10,15-18,22-23,28,35-36,39-42,44,46,49,51,55,58-61,63,73-74,76-80,82-83,85-86H,3-4,12-14,20-21,25,27,29-34,37-38,43,45H2,1-2H3.

What are the key properties of 57-benzyl-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenyl-2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(57),3(64),6,15,17,19,42(61),44,52(60),53,55,58-dodecaen-12,34-diyne-23,25-dione?

57-benzyl-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenyl-2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(57),3(64),6,15,17,19,42(61),44,52(60),53,55,58-dodecaen-12,34-diyne-23,25-dione has a molecular weight of 1169.52 g/mol, XLogP of 11.57, 4 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 57-benzyl-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenyl-2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(57),3(64),6,15,17,19,42(61),44,52(60),53,55,58-dodecaen-12,34-diyne-23,25-dione is sourced from PubChem (CID 163163193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).