2-[10-[3-(9-amino-1,2,3,5,6,7,8,9-octahydroxyfluoren-4-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[6,7-b][1]benzofuran-1,3,4,6,7,8,9,10,11-nonol

C49H31NO30 — CID 163605195

About 2-[10-[3-(9-amino-1,2,3,5,6,7,8,9-octahydroxyfluoren-4-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[6,7-b][1]benzofuran-1,3,4,6,7,8,9,10,11-nonol

2-[10-[3-(9-amino-1,2,3,5,6,7,8,9-octahydroxyfluoren-4-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[6,7-b][1]benzofuran-1,3,4,6,7,8,9,10,11-nonol (PubChem CID 163605195) has the molecular formula C49H31NO30 and a molecular weight of 1113.76 g/mol. Its IUPAC name is 2-[10-[3-(9-amino-1,2,3,5,6,7,8,9-octahydroxyfluoren-4-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[6,7-b][1]benzofuran-1,3,4,6,7,8,9,10,11-nonol.

Molecular Properties

• Compound Name: 2-[10-[3-(9-amino-1,2,3,5,6,7,8,9-octahydroxyfluoren-4-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[6,7-b][1]benzofuran-1,3,4,6,7,8,9,10,11-nonol
• PubChem CID: 163605195
• Molecular Formula: C49H31NO30
• Molecular Weight: 1113.76 g/mol
• Exact Mass: 1113.09
• IUPAC Name: 2-[10-[3-(9-amino-1,2,3,5,6,7,8,9-octahydroxyfluoren-4-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[6,7-b][1]benzofuran-1,3,4,6,7,8,9,10,11-nonol
• SMILES: NC1(O)c2c(O)c(O)c(O)c(O)c2-c2c(-c3c(O)c(O)c(O)c(-c4c5c(O)c(O)c(O)c(O)c5c(-c5c(O)c(O)c6oc7c(O)c8c(O)c(O)c(O)c(O)c8c(O)c7c6c5O)c5c(O)c(O)c(O)c(O)c45)c3O)c(O)c(O)c(O)c21
• InChI: InChI=1S/C49H31NO30/c50-49(79)17-3(9-18(49)35(67)45(77)42(74)27(9)59)8(26(58)37(69)34(17)66)12-19(51)10(28(60)36(68)29(12)61)1-4-6(24(56)40(72)38(70)22(4)54)2(7-5(1)23(55)39(71)41(73)25(7)57)11-20(52)16-15-21(53)13-14(31(63)44(76)43(75)30(13)62)33(65)47(15)80-48(16)46(78)32(11)64/h51-79H,50H2
• InChIKey: HBDLXHNZELPPRT-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 625.83 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	1113.76
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 2-[10-[3-(9-amino-1,2,3,5,6,7,8,9-octahydroxyfluoren-4-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[6,7-b][1]benzofuran-1,3,4,6,7,8,9,10,11-nonol?

The IUPAC name of 2-[10-[3-(9-amino-1,2,3,5,6,7,8,9-octahydroxyfluoren-4-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[6,7-b][1]benzofuran-1,3,4,6,7,8,9,10,11-nonol (CID 163605195) is 2-[10-[3-(9-amino-1,2,3,5,6,7,8,9-octahydroxyfluoren-4-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[6,7-b][1]benzofuran-1,3,4,6,7,8,9,10,11-nonol.

What is the SMILES notation for 2-[10-[3-(9-amino-1,2,3,5,6,7,8,9-octahydroxyfluoren-4-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[6,7-b][1]benzofuran-1,3,4,6,7,8,9,10,11-nonol?

The canonical SMILES for 2-[10-[3-(9-amino-1,2,3,5,6,7,8,9-octahydroxyfluoren-4-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[6,7-b][1]benzofuran-1,3,4,6,7,8,9,10,11-nonol is NC1(O)c2c(O)c(O)c(O)c(O)c2-c2c(-c3c(O)c(O)c(O)c(-c4c5c(O)c(O)c(O)c(O)c5c(-c5c(O)c(O)c6oc7c(O)c8c(O)c(O)c(O)c(O)c8c(O)c7c6c5O)c5c(O)c(O)c(O)c(O)c45)c3O)c(O)c(O)c(O)c21.

What is the InChIKey of 2-[10-[3-(9-amino-1,2,3,5,6,7,8,9-octahydroxyfluoren-4-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[6,7-b][1]benzofuran-1,3,4,6,7,8,9,10,11-nonol?

The InChIKey is HBDLXHNZELPPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31NO30/c50-49(79)17-3(9-18(49)35(67)45(77)42(74)27(9)59)8(26(58)37(69)34(17)66)12-19(51)10(28(60)36(68)29(12)61)1-4-6(24(56)40(72)38(70)22(4)54)2(7-5(1)23(55)39(71)41(73)25(7)57)11-20(52)16-15-21(53)13-14(31(63)44(76)43(75)30(13)62)33(65)47(15)80-48(16)46(78)32(11)64/h51-79H,50H2.

What are the key properties of 2-[10-[3-(9-amino-1,2,3,5,6,7,8,9-octahydroxyfluoren-4-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[6,7-b][1]benzofuran-1,3,4,6,7,8,9,10,11-nonol?

2-[10-[3-(9-amino-1,2,3,5,6,7,8,9-octahydroxyfluoren-4-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[6,7-b][1]benzofuran-1,3,4,6,7,8,9,10,11-nonol has a molecular weight of 1113.76 g/mol, XLogP of 3.94, 3 rotatable bonds, 30 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-[3-(9-amino-1,2,3,5,6,7,8,9-octahydroxyfluoren-4-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[6,7-b][1]benzofuran-1,3,4,6,7,8,9,10,11-nonol is sourced from PubChem (CID 163605195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).