9-(2,3,4,6,7,8,9-heptahydroxydibenzofuran-1-yl)-10-[1,3,5,6,7,8-hexahydroxy-4-(2,3,4,5,6-pentahydroxycyclohexa-1,3-dien-1-yl)naphthalen-2-yl]anthracene-1,2,3,4,5,6,7,8-octol

C42H28O27 — CID 167420485

About 9-(2,3,4,6,7,8,9-heptahydroxydibenzofuran-1-yl)-10-[1,3,5,6,7,8-hexahydroxy-4-(2,3,4,5,6-pentahydroxycyclohexa-1,3-dien-1-yl)naphthalen-2-yl]anthracene-1,2,3,4,5,6,7,8-octol

9-(2,3,4,6,7,8,9-heptahydroxydibenzofuran-1-yl)-10-[1,3,5,6,7,8-hexahydroxy-4-(2,3,4,5,6-pentahydroxycyclohexa-1,3-dien-1-yl)naphthalen-2-yl]anthracene-1,2,3,4,5,6,7,8-octol (PubChem CID 167420485) has the molecular formula C42H28O27 and a molecular weight of 964.66 g/mol. Its IUPAC name is 9-(2,3,4,6,7,8,9-heptahydroxydibenzofuran-1-yl)-10-[1,3,5,6,7,8-hexahydroxy-4-(2,3,4,5,6-pentahydroxycyclohexa-1,3-dien-1-yl)naphthalen-2-yl]anthracene-1,2,3,4,5,6,7,8-octol.

Molecular Properties

• Compound Name: 9-(2,3,4,6,7,8,9-heptahydroxydibenzofuran-1-yl)-10-[1,3,5,6,7,8-hexahydroxy-4-(2,3,4,5,6-pentahydroxycyclohexa-1,3-dien-1-yl)naphthalen-2-yl]anthracene-1,2,3,4,5,6,7,8-octol
• PubChem CID: 167420485
• Molecular Formula: C42H28O27
• Molecular Weight: 964.66 g/mol
• Exact Mass: 964.08
• IUPAC Name: 9-(2,3,4,6,7,8,9-heptahydroxydibenzofuran-1-yl)-10-[1,3,5,6,7,8-hexahydroxy-4-(2,3,4,5,6-pentahydroxycyclohexa-1,3-dien-1-yl)naphthalen-2-yl]anthracene-1,2,3,4,5,6,7,8-octol
• SMILES: OC1=C(O)C(O)C(O)C(c2c(O)c(-c3c4c(O)c(O)c(O)c(O)c4c(-c4c(O)c(O)c(O)c5oc6c(O)c(O)c(O)c(O)c6c45)c4c(O)c(O)c(O)c(O)c34)c(O)c3c(O)c(O)c(O)c(O)c23)=C1O
• InChI: InChI=1S/C42H28O27/c43-15-8(13-24(52)33(61)37(65)34(62)25(13)53)9-12(23(51)32(60)31(59)22(9)50)16(44)11(15)2-5-3(17(45)27(55)29(57)19(5)47)1(4-6(2)20(48)30(58)28(56)18(4)46)7-10-14-26(54)35(63)38(66)40(68)42(14)69-41(10)39(67)36(64)21(7)49/h24,33,43-68H
• InChIKey: WDBMXKVNGLCTRI-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 539.12 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 27
• Rotatable Bonds: 3
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.66
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	27

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-(2,3,4,6,7,8,9-heptahydroxydibenzofuran-1-yl)-10-[1,3,5,6,7,8-hexahydroxy-4-(2,3,4,5,6-pentahydroxycyclohexa-1,3-dien-1-yl)naphthalen-2-yl]anthracene-1,2,3,4,5,6,7,8-octol?

The IUPAC name of 9-(2,3,4,6,7,8,9-heptahydroxydibenzofuran-1-yl)-10-[1,3,5,6,7,8-hexahydroxy-4-(2,3,4,5,6-pentahydroxycyclohexa-1,3-dien-1-yl)naphthalen-2-yl]anthracene-1,2,3,4,5,6,7,8-octol (CID 167420485) is 9-(2,3,4,6,7,8,9-heptahydroxydibenzofuran-1-yl)-10-[1,3,5,6,7,8-hexahydroxy-4-(2,3,4,5,6-pentahydroxycyclohexa-1,3-dien-1-yl)naphthalen-2-yl]anthracene-1,2,3,4,5,6,7,8-octol.

What is the SMILES notation for 9-(2,3,4,6,7,8,9-heptahydroxydibenzofuran-1-yl)-10-[1,3,5,6,7,8-hexahydroxy-4-(2,3,4,5,6-pentahydroxycyclohexa-1,3-dien-1-yl)naphthalen-2-yl]anthracene-1,2,3,4,5,6,7,8-octol?

The canonical SMILES for 9-(2,3,4,6,7,8,9-heptahydroxydibenzofuran-1-yl)-10-[1,3,5,6,7,8-hexahydroxy-4-(2,3,4,5,6-pentahydroxycyclohexa-1,3-dien-1-yl)naphthalen-2-yl]anthracene-1,2,3,4,5,6,7,8-octol is OC1=C(O)C(O)C(O)C(c2c(O)c(-c3c4c(O)c(O)c(O)c(O)c4c(-c4c(O)c(O)c(O)c5oc6c(O)c(O)c(O)c(O)c6c45)c4c(O)c(O)c(O)c(O)c34)c(O)c3c(O)c(O)c(O)c(O)c23)=C1O.

What is the InChIKey of 9-(2,3,4,6,7,8,9-heptahydroxydibenzofuran-1-yl)-10-[1,3,5,6,7,8-hexahydroxy-4-(2,3,4,5,6-pentahydroxycyclohexa-1,3-dien-1-yl)naphthalen-2-yl]anthracene-1,2,3,4,5,6,7,8-octol?

The InChIKey is WDBMXKVNGLCTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28O27/c43-15-8(13-24(52)33(61)37(65)34(62)25(13)53)9-12(23(51)32(60)31(59)22(9)50)16(44)11(15)2-5-3(17(45)27(55)29(57)19(5)47)1(4-6(2)20(48)30(58)28(56)18(4)46)7-10-14-26(54)35(63)38(66)40(68)42(14)69-41(10)39(67)36(64)21(7)49/h24,33,43-68H.

What are the key properties of 9-(2,3,4,6,7,8,9-heptahydroxydibenzofuran-1-yl)-10-[1,3,5,6,7,8-hexahydroxy-4-(2,3,4,5,6-pentahydroxycyclohexa-1,3-dien-1-yl)naphthalen-2-yl]anthracene-1,2,3,4,5,6,7,8-octol?

9-(2,3,4,6,7,8,9-heptahydroxydibenzofuran-1-yl)-10-[1,3,5,6,7,8-hexahydroxy-4-(2,3,4,5,6-pentahydroxycyclohexa-1,3-dien-1-yl)naphthalen-2-yl]anthracene-1,2,3,4,5,6,7,8-octol has a molecular weight of 964.66 g/mol, XLogP of 3.53, 3 rotatable bonds, 26 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,3,4,6,7,8,9-heptahydroxydibenzofuran-1-yl)-10-[1,3,5,6,7,8-hexahydroxy-4-(2,3,4,5,6-pentahydroxycyclohexa-1,3-dien-1-yl)naphthalen-2-yl]anthracene-1,2,3,4,5,6,7,8-octol is sourced from PubChem (CID 167420485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).