6-[10-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol

C50H36O6 — CID 163669126

About 6-[10-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol

6-[10-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol (PubChem CID 163669126) has the molecular formula C50H36O6 and a molecular weight of 732.83 g/mol. Its IUPAC name is 6-[10-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: 6-[10-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
• PubChem CID: 163669126
• Molecular Formula: C50H36O6
• Molecular Weight: 732.83 g/mol
• Exact Mass: 732.25
• IUPAC Name: 6-[10-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
• SMILES: CC1(C)c2cc(-c3c4ccccc4c(-c4c(O)c(O)c(O)c(O)c4O)c4ccccc34)ccc2-c2c1c1c(c3c2oc2ccccc23)-c2ccccc2C1(C)C
• InChI: InChI=1S/C50H36O6/c1-49(2)32-19-11-9-17-29(32)37-38-31-18-10-12-20-34(31)56-48(38)39-30-22-21-24(23-33(30)50(3,4)42(39)41(37)49)35-25-13-5-7-15-27(25)36(28-16-8-6-14-26(28)35)40-43(51)45(53)47(55)46(54)44(40)52/h5-23,51-55H,1-4H3
• InChIKey: JAZKEJLNSLRDBN-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 114.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.83
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[10-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol?

The IUPAC name of 6-[10-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol (CID 163669126) is 6-[10-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol.

What is the SMILES notation for 6-[10-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol?

The canonical SMILES for 6-[10-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol is CC1(C)c2cc(-c3c4ccccc4c(-c4c(O)c(O)c(O)c(O)c4O)c4ccccc34)ccc2-c2c1c1c(c3c2oc2ccccc23)-c2ccccc2C1(C)C.

What is the InChIKey of 6-[10-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol?

The InChIKey is JAZKEJLNSLRDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36O6/c1-49(2)32-19-11-9-17-29(32)37-38-31-18-10-12-20-34(31)56-48(38)39-30-22-21-24(23-33(30)50(3,4)42(39)41(37)49)35-25-13-5-7-15-27(25)36(28-16-8-6-14-26(28)35)40-43(51)45(53)47(55)46(54)44(40)52/h5-23,51-55H,1-4H3.

What are the key properties of 6-[10-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol?

6-[10-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol has a molecular weight of 732.83 g/mol, XLogP of 12.37, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[10-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 163669126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).