6-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid

C62H82N12O14 — CID 147629161

About 6-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid

6-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid (PubChem CID 147629161) has the molecular formula C62H82N12O14 and a molecular weight of 1219.41 g/mol. Its IUPAC name is 6-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid.

Molecular Properties

• Compound Name: 6-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid
• PubChem CID: 147629161
• Molecular Formula: C62H82N12O14
• Molecular Weight: 1219.41 g/mol
• Exact Mass: 1218.61
• IUPAC Name: 6-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid
• SMILES: COc1c2cccc1C(=O)NCCN1CCNC(=O)c3cccc(c3OC)C(=O)NCCN(CCNC2=O)CCN2CCNC(=O)c3cccc(c3OC)C(=O)NCCN(CC1)CCN(CCCCCC(=O)O)C(=O)c1cccc(c1OC)C(=O)NCC2
• InChI: InChI=1S/C62H82N12O14/c1-85-51-42-12-8-14-44(51)58(80)66-24-33-72-34-25-67-59(81)45-15-9-13-43(52(45)86-2)56(78)64-22-30-70(29-21-63-55(42)77)36-37-71-31-23-65-57(79)46-16-10-17-47(53(46)87-3)60(82)69-27-35-73(39-38-72)40-41-74(28-7-5-6-20-50(75)76)62(84)49-19-11-18-48(54(49)88-4)61(83)68-26-32-71/h8-19H,5-7,20-41H2,1-4H3,(H,63,77)(H,64,78)(H,65,79)(H,66,80)(H,67,81)(H,68,83)(H,69,82)(H,75,76)
• InChIKey: GFJDYCWNLJWWOY-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 311.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.41
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid?

The IUPAC name of 6-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid (CID 147629161) is 6-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid.

What is the SMILES notation for 6-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid?

The canonical SMILES for 6-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid is COc1c2cccc1C(=O)NCCN1CCNC(=O)c3cccc(c3OC)C(=O)NCCN(CCNC2=O)CCN2CCNC(=O)c3cccc(c3OC)C(=O)NCCN(CC1)CCN(CCCCCC(=O)O)C(=O)c1cccc(c1OC)C(=O)NCC2.

What is the InChIKey of 6-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid?

The InChIKey is GFJDYCWNLJWWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H82N12O14/c1-85-51-42-12-8-14-44(51)58(80)66-24-33-72-34-25-67-59(81)45-15-9-13-43(52(45)86-2)56(78)64-22-30-70(29-21-63-55(42)77)36-37-71-31-23-65-57(79)46-16-10-17-47(53(46)87-3)60(82)69-27-35-73(39-38-72)40-41-74(28-7-5-6-20-50(75)76)62(84)49-19-11-18-48(54(49)88-4)61(83)68-26-32-71/h8-19H,5-7,20-41H2,1-4H3,(H,63,77)(H,64,78)(H,65,79)(H,66,80)(H,67,81)(H,68,83)(H,69,82)(H,75,76).

What are the key properties of 6-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid?

6-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid has a molecular weight of 1219.41 g/mol, XLogP of 1.27, 10 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid is sourced from PubChem (CID 147629161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).