7-[1,2,3,4,5,6,7,8-octahydroxy-10-[2,3,5,6-tetrahydroxy-4-(2,3,4,5,6,7,8,9,9-nonahydroxyfluoren-1-yl)phenyl]anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol

C49H30O31 — CID 163603921

About 7-[1,2,3,4,5,6,7,8-octahydroxy-10-[2,3,5,6-tetrahydroxy-4-(2,3,4,5,6,7,8,9,9-nonahydroxyfluoren-1-yl)phenyl]anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol

7-[1,2,3,4,5,6,7,8-octahydroxy-10-[2,3,5,6-tetrahydroxy-4-(2,3,4,5,6,7,8,9,9-nonahydroxyfluoren-1-yl)phenyl]anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol (PubChem CID 163603921) has the molecular formula C49H30O31 and a molecular weight of 1114.75 g/mol. Its IUPAC name is 7-[1,2,3,4,5,6,7,8-octahydroxy-10-[2,3,5,6-tetrahydroxy-4-(2,3,4,5,6,7,8,9,9-nonahydroxyfluoren-1-yl)phenyl]anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol.

Molecular Properties

• Compound Name: 7-[1,2,3,4,5,6,7,8-octahydroxy-10-[2,3,5,6-tetrahydroxy-4-(2,3,4,5,6,7,8,9,9-nonahydroxyfluoren-1-yl)phenyl]anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol
• PubChem CID: 163603921
• Molecular Formula: C49H30O31
• Molecular Weight: 1114.75 g/mol
• Exact Mass: 1114.08
• IUPAC Name: 7-[1,2,3,4,5,6,7,8-octahydroxy-10-[2,3,5,6-tetrahydroxy-4-(2,3,4,5,6,7,8,9,9-nonahydroxyfluoren-1-yl)phenyl]anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol
• SMILES: Oc1c(O)c(O)c2c(c1O)-c1c(O)c(O)c(O)c(-c3c(O)c(O)c(-c4c5c(O)c(O)c(O)c(O)c5c(-c5c(O)c(O)c(O)c6oc7c8c(O)c(O)c(O)c(O)c8c(O)c(O)c7c56)c5c(O)c(O)c(O)c(O)c45)c(O)c3O)c1C2(O)O
• InChI: InChI=1S/C49H30O31/c50-19-3-1(7-8-15-33(64)31(62)14-16(34(65)43(74)42(73)32(14)63)47(15)80-48(8)46(77)44(75)23(7)54)4-6(22(53)40(71)38(69)20(4)51)2(5(3)21(52)39(70)37(19)68)12-27(58)29(60)13(30(61)28(12)59)11-17-9(24(55)36(67)26(11)57)10-18(49(17,78)79)35(66)45(76)41(72)25(10)56/h50-79H
• InChIKey: HACVBKOXPTXSKC-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 620.04 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 31
• Rotatable Bonds: 3
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.75
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 7-[1,2,3,4,5,6,7,8-octahydroxy-10-[2,3,5,6-tetrahydroxy-4-(2,3,4,5,6,7,8,9,9-nonahydroxyfluoren-1-yl)phenyl]anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol?

The IUPAC name of 7-[1,2,3,4,5,6,7,8-octahydroxy-10-[2,3,5,6-tetrahydroxy-4-(2,3,4,5,6,7,8,9,9-nonahydroxyfluoren-1-yl)phenyl]anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol (CID 163603921) is 7-[1,2,3,4,5,6,7,8-octahydroxy-10-[2,3,5,6-tetrahydroxy-4-(2,3,4,5,6,7,8,9,9-nonahydroxyfluoren-1-yl)phenyl]anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol.

What is the SMILES notation for 7-[1,2,3,4,5,6,7,8-octahydroxy-10-[2,3,5,6-tetrahydroxy-4-(2,3,4,5,6,7,8,9,9-nonahydroxyfluoren-1-yl)phenyl]anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol?

The canonical SMILES for 7-[1,2,3,4,5,6,7,8-octahydroxy-10-[2,3,5,6-tetrahydroxy-4-(2,3,4,5,6,7,8,9,9-nonahydroxyfluoren-1-yl)phenyl]anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol is Oc1c(O)c(O)c2c(c1O)-c1c(O)c(O)c(O)c(-c3c(O)c(O)c(-c4c5c(O)c(O)c(O)c(O)c5c(-c5c(O)c(O)c(O)c6oc7c8c(O)c(O)c(O)c(O)c8c(O)c(O)c7c56)c5c(O)c(O)c(O)c(O)c45)c(O)c3O)c1C2(O)O.

What is the InChIKey of 7-[1,2,3,4,5,6,7,8-octahydroxy-10-[2,3,5,6-tetrahydroxy-4-(2,3,4,5,6,7,8,9,9-nonahydroxyfluoren-1-yl)phenyl]anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol?

The InChIKey is HACVBKOXPTXSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30O31/c50-19-3-1(7-8-15-33(64)31(62)14-16(34(65)43(74)42(73)32(14)63)47(15)80-48(8)46(77)44(75)23(7)54)4-6(22(53)40(71)38(69)20(4)51)2(5(3)21(52)39(70)37(19)68)12-27(58)29(60)13(30(61)28(12)59)11-17-9(24(55)36(67)26(11)57)10-18(49(17,78)79)35(66)45(76)41(72)25(10)56/h50-79H.

What are the key properties of 7-[1,2,3,4,5,6,7,8-octahydroxy-10-[2,3,5,6-tetrahydroxy-4-(2,3,4,5,6,7,8,9,9-nonahydroxyfluoren-1-yl)phenyl]anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol?

7-[1,2,3,4,5,6,7,8-octahydroxy-10-[2,3,5,6-tetrahydroxy-4-(2,3,4,5,6,7,8,9,9-nonahydroxyfluoren-1-yl)phenyl]anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol has a molecular weight of 1114.75 g/mol, XLogP of 3.97, 3 rotatable bonds, 30 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1,2,3,4,5,6,7,8-octahydroxy-10-[2,3,5,6-tetrahydroxy-4-(2,3,4,5,6,7,8,9,9-nonahydroxyfluoren-1-yl)phenyl]anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol is sourced from PubChem (CID 163603921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).