59-benzyl-26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(59),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57,60-pentadecaen-10,65-diyne-32,34-dione

C84H94N4O9 — CID 163129159

About 59-benzyl-26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(59),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57,60-pentadecaen-10,65-diyne-32,34-dione

59-benzyl-26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(59),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57,60-pentadecaen-10,65-diyne-32,34-dione (PubChem CID 163129159) has the molecular formula C84H94N4O9 and a molecular weight of 1303.69 g/mol. Its IUPAC name is 59-benzyl-26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(59),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57,60-pentadecaen-10,65-diyne-32,34-dione.

Molecular Properties

• Compound Name: 59-benzyl-26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(59),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57,60-pentadecaen-10,65-diyne-32,34-dione
• PubChem CID: 163129159
• Molecular Formula: C84H94N4O9
• Molecular Weight: 1303.69 g/mol
• Exact Mass: 1302.70
• IUPAC Name: 59-benzyl-26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(59),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57,60-pentadecaen-10,65-diyne-32,34-dione
• SMILES: CCCC1C(O)Cc2cc(c[nH]2)C(C)CNCC(O)Cc2ccc3cc(Cc4ccccc4)c(cc3c2O)NC2=CC(=CCN2)C2CC#CC3CC(CC(C)C3Cc3cccc(O)c3)c3ccccc3C3C#CC4CC2CC1CC4C(=O)C(O)C(=O)CCc1cc(OC)c(O)cc13
• InChI: InChI=1S/C84H94N4O9/c1-5-13-69-61-37-60-35-55-24-26-71(73-45-79(93)80(97-4)41-56(73)25-27-77(91)84(96)83(95)74(55)40-61)70-20-10-9-19-68(70)59-30-49(2)72(33-52-16-11-18-65(89)32-52)53(34-59)17-12-21-67(60)57-28-29-86-81(42-57)88-76-44-75-54(36-62(76)31-51-14-7-6-8-15-51)22-23-58(82(75)94)39-66(90)48-85-46-50(3)63-38-64(87-47-63)43-78(69)92/h6-11,14-16,18-20,22-23,28,32,36,38,41-42,44-45,47,49-50,53,55,59-61,66-67,69,71-72,74,78,84-90,92-94,96H,5,13,21,25,27,29-31,33-35,37,39-40,43,46,48H2,1-4H3
• InChIKey: FLZPTWZIJLXFCK-UHFFFAOYSA-N
• XLogP: 13.24
• TPSA: 216.63 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1303.69
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

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 59-benzyl-26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(59),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57,60-pentadecaen-10,65-diyne-32,34-dione?

The IUPAC name of 59-benzyl-26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(59),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57,60-pentadecaen-10,65-diyne-32,34-dione (CID 163129159) is 59-benzyl-26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(59),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57,60-pentadecaen-10,65-diyne-32,34-dione.

What is the SMILES notation for 59-benzyl-26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(59),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57,60-pentadecaen-10,65-diyne-32,34-dione?

The canonical SMILES for 59-benzyl-26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(59),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57,60-pentadecaen-10,65-diyne-32,34-dione is CCCC1C(O)Cc2cc(c[nH]2)C(C)CNCC(O)Cc2ccc3cc(Cc4ccccc4)c(cc3c2O)NC2=CC(=CCN2)C2CC#CC3CC(CC(C)C3Cc3cccc(O)c3)c3ccccc3C3C#CC4CC2CC1CC4C(=O)C(O)C(=O)CCc1cc(OC)c(O)cc13.

What is the InChIKey of 59-benzyl-26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(59),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57,60-pentadecaen-10,65-diyne-32,34-dione?

The InChIKey is FLZPTWZIJLXFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H94N4O9/c1-5-13-69-61-37-60-35-55-24-26-71(73-45-79(93)80(97-4)41-56(73)25-27-77(91)84(96)83(95)74(55)40-61)70-20-10-9-19-68(70)59-30-49(2)72(33-52-16-11-18-65(89)32-52)53(34-59)17-12-21-67(60)57-28-29-86-81(42-57)88-76-44-75-54(36-62(76)31-51-14-7-6-8-15-51)22-23-58(82(75)94)39-66(90)48-85-46-50(3)63-38-64(87-47-63)43-78(69)92/h6-11,14-16,18-20,22-23,28,32,36,38,41-42,44-45,47,49-50,53,55,59-61,66-67,69,71-72,74,78,84-90,92-94,96H,5,13,21,25,27,29-31,33-35,37,39-40,43,46,48H2,1-4H3.

What are the key properties of 59-benzyl-26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(59),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57,60-pentadecaen-10,65-diyne-32,34-dione?

59-benzyl-26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(59),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57,60-pentadecaen-10,65-diyne-32,34-dione has a molecular weight of 1303.69 g/mol, XLogP of 13.24, 7 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 59-benzyl-26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(59),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57,60-pentadecaen-10,65-diyne-32,34-dione is sourced from PubChem (CID 163129159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).