59-benzyl-14-(dihydroxymethyl)-9,26,33,42,52,62-hexahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-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

C84H94N4O12 — CID 163128026

About 59-benzyl-14-(dihydroxymethyl)-9,26,33,42,52,62-hexahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-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-14-(dihydroxymethyl)-9,26,33,42,52,62-hexahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-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 163128026) has the molecular formula C84H94N4O12 and a molecular weight of 1351.69 g/mol. Its IUPAC name is 59-benzyl-14-(dihydroxymethyl)-9,26,33,42,52,62-hexahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-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-14-(dihydroxymethyl)-9,26,33,42,52,62-hexahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-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: 163128026
• Molecular Formula: C84H94N4O12
• Molecular Weight: 1351.69 g/mol
• Exact Mass: 1350.69
• IUPAC Name: 59-benzyl-14-(dihydroxymethyl)-9,26,33,42,52,62-hexahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-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)C2C(O)C#CC3CC(CC(C(O)O)C3Cc3cccc(O)c3)c3ccccc3C3C#CC4CC2CC1CC4C(=O)C(O)C(=O)CCc1cc(OC)c(O)cc13
• InChI: InChI=1S/C84H94N4O12/c1-4-11-65-57-34-59-33-52-20-23-67(69-43-77(94)78(100-3)39-53(69)22-25-75(92)83(97)82(96)70(52)37-57)66-17-9-8-16-64(66)56-31-50(68(72(38-56)84(98)99)30-49-14-10-15-62(89)29-49)21-24-74(91)80(59)54-26-27-86-79(40-54)88-73-42-71-51(32-58(73)28-48-12-6-5-7-13-48)18-19-55(81(71)95)36-63(90)46-85-44-47(2)60-35-61(87-45-60)41-76(65)93/h5-10,12-19,26,29,32,35,39-40,42-43,45,47,50,52,56-57,59,63,65,67-68,70,72,74,76,80,83-91,93-95,97-99H,4,11,22,25,27-28,30-31,33-34,36-38,41,44,46H2,1-3H3
• InChIKey: FBALBOVSCFLSAF-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 277.32 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1351.69
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 59-benzyl-14-(dihydroxymethyl)-9,26,33,42,52,62-hexahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-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-14-(dihydroxymethyl)-9,26,33,42,52,62-hexahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-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 163128026) is 59-benzyl-14-(dihydroxymethyl)-9,26,33,42,52,62-hexahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-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-14-(dihydroxymethyl)-9,26,33,42,52,62-hexahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-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-14-(dihydroxymethyl)-9,26,33,42,52,62-hexahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-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)C2C(O)C#CC3CC(CC(C(O)O)C3Cc3cccc(O)c3)c3ccccc3C3C#CC4CC2CC1CC4C(=O)C(O)C(=O)CCc1cc(OC)c(O)cc13.

What is the InChIKey of 59-benzyl-14-(dihydroxymethyl)-9,26,33,42,52,62-hexahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-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 FBALBOVSCFLSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H94N4O12/c1-4-11-65-57-34-59-33-52-20-23-67(69-43-77(94)78(100-3)39-53(69)22-25-75(92)83(97)82(96)70(52)37-57)66-17-9-8-16-64(66)56-31-50(68(72(38-56)84(98)99)30-49-14-10-15-62(89)29-49)21-24-74(91)80(59)54-26-27-86-79(40-54)88-73-42-71-51(32-58(73)28-48-12-6-5-7-13-48)18-19-55(81(71)95)36-63(90)46-85-44-47(2)60-35-61(87-45-60)41-76(65)93/h5-10,12-19,26,29,32,35,39-40,42-43,45,47,50,52,56-57,59,63,65,67-68,70,72,74,76,80,83-91,93-95,97-99H,4,11,22,25,27-28,30-31,33-34,36-38,41,44,46H2,1-3H3.

What are the key properties of 59-benzyl-14-(dihydroxymethyl)-9,26,33,42,52,62-hexahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-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-14-(dihydroxymethyl)-9,26,33,42,52,62-hexahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-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 1351.69 g/mol, XLogP of 10.50, 8 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 59-benzyl-14-(dihydroxymethyl)-9,26,33,42,52,62-hexahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-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 163128026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).