9-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)-10-[2-(1,3,4,5,6,7,8-heptahydroxynaphthalen-2-yl)-3,4,5,6-tetrahydroxyphenyl]anthracene-1,2,3,4,5,6,7,8-octol

C40H26O26 — CID 158377859

About 9-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)-10-[2-(1,3,4,5,6,7,8-heptahydroxynaphthalen-2-yl)-3,4,5,6-tetrahydroxyphenyl]anthracene-1,2,3,4,5,6,7,8-octol

9-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)-10-[2-(1,3,4,5,6,7,8-heptahydroxynaphthalen-2-yl)-3,4,5,6-tetrahydroxyphenyl]anthracene-1,2,3,4,5,6,7,8-octol (PubChem CID 158377859) has the molecular formula C40H26O26 and a molecular weight of 922.62 g/mol. Its IUPAC name is 9-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)-10-[2-(1,3,4,5,6,7,8-heptahydroxynaphthalen-2-yl)-3,4,5,6-tetrahydroxyphenyl]anthracene-1,2,3,4,5,6,7,8-octol.

Molecular Properties

• Compound Name: 9-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)-10-[2-(1,3,4,5,6,7,8-heptahydroxynaphthalen-2-yl)-3,4,5,6-tetrahydroxyphenyl]anthracene-1,2,3,4,5,6,7,8-octol
• PubChem CID: 158377859
• Molecular Formula: C40H26O26
• Molecular Weight: 922.62 g/mol
• Exact Mass: 922.07
• IUPAC Name: 9-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)-10-[2-(1,3,4,5,6,7,8-heptahydroxynaphthalen-2-yl)-3,4,5,6-tetrahydroxyphenyl]anthracene-1,2,3,4,5,6,7,8-octol
• SMILES: Oc1c(O)c(O)c(-c2c3c(O)c(O)c(O)c(O)c3c(-c3c(O)c(O)c(O)c4c(O)c(O)c(O)c(O)c34)c3c(O)c(O)c(O)c(O)c23)c(-c2c(O)c(O)c3c(O)c(O)c(O)c(O)c3c2O)c1O
• InChI: InChI=1S/C40H26O26/c41-15-11(24(50)25(51)14-13(15)28(54)39(65)40(66)29(14)55)9-7(21(47)35(61)36(62)22(9)48)1-3-5(19(45)33(59)31(57)17(3)43)2(6-4(1)18(44)32(58)34(60)20(6)46)8-10-12(26(52)30(56)16(8)42)27(53)38(64)37(63)23(10)49/h41-66H
• InChIKey: GVKOVKYSRFXKHB-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 525.98 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 26
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.62
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	26

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 9-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)-10-[2-(1,3,4,5,6,7,8-heptahydroxynaphthalen-2-yl)-3,4,5,6-tetrahydroxyphenyl]anthracene-1,2,3,4,5,6,7,8-octol?

The IUPAC name of 9-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)-10-[2-(1,3,4,5,6,7,8-heptahydroxynaphthalen-2-yl)-3,4,5,6-tetrahydroxyphenyl]anthracene-1,2,3,4,5,6,7,8-octol (CID 158377859) is 9-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)-10-[2-(1,3,4,5,6,7,8-heptahydroxynaphthalen-2-yl)-3,4,5,6-tetrahydroxyphenyl]anthracene-1,2,3,4,5,6,7,8-octol.

What is the SMILES notation for 9-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)-10-[2-(1,3,4,5,6,7,8-heptahydroxynaphthalen-2-yl)-3,4,5,6-tetrahydroxyphenyl]anthracene-1,2,3,4,5,6,7,8-octol?

The canonical SMILES for 9-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)-10-[2-(1,3,4,5,6,7,8-heptahydroxynaphthalen-2-yl)-3,4,5,6-tetrahydroxyphenyl]anthracene-1,2,3,4,5,6,7,8-octol is Oc1c(O)c(O)c(-c2c3c(O)c(O)c(O)c(O)c3c(-c3c(O)c(O)c(O)c4c(O)c(O)c(O)c(O)c34)c3c(O)c(O)c(O)c(O)c23)c(-c2c(O)c(O)c3c(O)c(O)c(O)c(O)c3c2O)c1O.

What is the InChIKey of 9-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)-10-[2-(1,3,4,5,6,7,8-heptahydroxynaphthalen-2-yl)-3,4,5,6-tetrahydroxyphenyl]anthracene-1,2,3,4,5,6,7,8-octol?

The InChIKey is GVKOVKYSRFXKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26O26/c41-15-11(24(50)25(51)14-13(15)28(54)39(65)40(66)29(14)55)9-7(21(47)35(61)36(62)22(9)48)1-3-5(19(45)33(59)31(57)17(3)43)2(6-4(1)18(44)32(58)34(60)20(6)46)8-10-12(26(52)30(56)16(8)42)27(53)38(64)37(63)23(10)49/h41-66H.

What are the key properties of 9-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)-10-[2-(1,3,4,5,6,7,8-heptahydroxynaphthalen-2-yl)-3,4,5,6-tetrahydroxyphenyl]anthracene-1,2,3,4,5,6,7,8-octol?

9-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)-10-[2-(1,3,4,5,6,7,8-heptahydroxynaphthalen-2-yl)-3,4,5,6-tetrahydroxyphenyl]anthracene-1,2,3,4,5,6,7,8-octol has a molecular weight of 922.62 g/mol, XLogP of 3.65, 3 rotatable bonds, 26 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)-10-[2-(1,3,4,5,6,7,8-heptahydroxynaphthalen-2-yl)-3,4,5,6-tetrahydroxyphenyl]anthracene-1,2,3,4,5,6,7,8-octol is sourced from PubChem (CID 158377859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).