(8S,9R,12S,13R,14R,16S,23S,33S,35R,36S,38S,40S,41S,42R,48S,52R)-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 163128027

About (8S,9R,12S,13R,14R,16S,23S,33S,35R,36S,38S,40S,41S,42R,48S,52R)-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

(8S,9R,12S,13R,14R,16S,23S,33S,35R,36S,38S,40S,41S,42R,48S,52R)-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 163128027) has the molecular formula C84H94N4O12 and a molecular weight of 1351.69 g/mol. Its IUPAC name is (8S,9R,12S,13R,14R,16S,23S,33S,35R,36S,38S,40S,41S,42R,48S,52R)-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: (8S,9R,12S,13R,14R,16S,23S,33S,35R,36S,38S,40S,41S,42R,48S,52R)-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: 163128027
• Molecular Formula: C84H94N4O12
• Molecular Weight: 1351.69 g/mol
• Exact Mass: 1350.69
• IUPAC Name: (8S,9R,12S,13R,14R,16S,23S,33S,35R,36S,38S,40S,41S,42R,48S,52R)-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: CCC[C@H]1[C@H]2C[C@@H]3C[C@H]4C#C[C@H](c5cc(O)c(OC)cc5CCC(=O)[C@H](O)C(=O)[C@@H]4C2)c2ccccc2[C@H]2C[C@H](C(O)O)[C@H](Cc4cccc(O)c4)[C@@H](C#C[C@@H](O)[C@@H]3C3=CCNC(=C3)Nc3cc4c(O)c(ccc4cc3Cc3ccccc3)C[C@@H](O)CNC[C@@H](C)c3c[nH]c(c3)C[C@@H]1O)C2
• 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/t47-,50+,52-,56-,57+,59+,63-,65+,67+,68-,70-,72+,74-,76+,80-,83+/m1/s1
• InChIKey: FBALBOVSCFLSAF-IUSOJGSESA-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 (8S,9R,12S,13R,14R,16S,23S,33S,35R,36S,38S,40S,41S,42R,48S,52R)-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 (8S,9R,12S,13R,14R,16S,23S,33S,35R,36S,38S,40S,41S,42R,48S,52R)-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 163128027) is (8S,9R,12S,13R,14R,16S,23S,33S,35R,36S,38S,40S,41S,42R,48S,52R)-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 (8S,9R,12S,13R,14R,16S,23S,33S,35R,36S,38S,40S,41S,42R,48S,52R)-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 (8S,9R,12S,13R,14R,16S,23S,33S,35R,36S,38S,40S,41S,42R,48S,52R)-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 CCC[C@H]1[C@H]2C[C@@H]3C[C@H]4C#C[C@H](c5cc(O)c(OC)cc5CCC(=O)[C@H](O)C(=O)[C@@H]4C2)c2ccccc2[C@H]2C[C@H](C(O)O)[C@H](Cc4cccc(O)c4)[C@@H](C#C[C@@H](O)[C@@H]3C3=CCNC(=C3)Nc3cc4c(O)c(ccc4cc3Cc3ccccc3)C[C@@H](O)CNC[C@@H](C)c3c[nH]c(c3)C[C@@H]1O)C2.

What is the InChIKey of (8S,9R,12S,13R,14R,16S,23S,33S,35R,36S,38S,40S,41S,42R,48S,52R)-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-IUSOJGSESA-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/t47-,50+,52-,56-,57+,59+,63-,65+,67+,68-,70-,72+,74-,76+,80-,83+/m1/s1.

What are the key properties of (8S,9R,12S,13R,14R,16S,23S,33S,35R,36S,38S,40S,41S,42R,48S,52R)-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?

(8S,9R,12S,13R,14R,16S,23S,33S,35R,36S,38S,40S,41S,42R,48S,52R)-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 (8S,9R,12S,13R,14R,16S,23S,33S,35R,36S,38S,40S,41S,42R,48S,52R)-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 163128027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).