9-(2,3,4,6,7,8,9-heptahydroxydibenzofuran-1-yl)-10-[2,3,6-trihydroxy-4,5-bis(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol

C44H28O29 — CID 159216077

IUPAC9-(2,3,4,6,7,8,9-heptahydroxydibenzofuran-1-yl)-10-[2,3,6-trihydroxy-4,5-bis(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol
SMILESOc1c(O)c(O)c(-c2c(O)c(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)c2-c2c(O)c(O)c(O)c(O)c2O)c(O)c1O
InChIInChI=1S/C44H28O29/c45-15-8(12-23(53)32(62)38(68)33(63)24(12)54)9(13-25(55)34(64)39(69)35(65)26(13)56)16(46)22(52)11(15)2-5-3(17(47)28(58)30(60)19(5)49)1(4-6(2)20(50)31(61)29(59)18(4)48)7-10-14-27(57)36(66)40(70)42(72)44(14)73-43(10)41(71)37(67)21(7)51/h45-72H
InChIKeyKRBURCAPPAHAQO-UHFFFAOYSA-N
MW1020.68 g/mol
LogP4.32
Rot. Bonds4

About 9-(2,3,4,6,7,8,9-heptahydroxydibenzofuran-1-yl)-10-[2,3,6-trihydroxy-4,5-bis(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol

9-(2,3,4,6,7,8,9-heptahydroxydibenzofuran-1-yl)-10-[2,3,6-trihydroxy-4,5-bis(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol (PubChem CID 159216077) has the molecular formula C44H28O29 and a molecular weight of 1020.68 g/mol. Its IUPAC name is 9-(2,3,4,6,7,8,9-heptahydroxydibenzofuran-1-yl)-10-[2,3,6-trihydroxy-4,5-bis(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol.

Molecular Properties

Compound Name9-(2,3,4,6,7,8,9-heptahydroxydibenzofuran-1-yl)-10-[2,3,6-trihydroxy-4,5-bis(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol
PubChem CID159216077
Molecular FormulaC44H28O29
Molecular Weight1020.68 g/mol
Exact Mass1020.07
IUPAC Name9-(2,3,4,6,7,8,9-heptahydroxydibenzofuran-1-yl)-10-[2,3,6-trihydroxy-4,5-bis(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol
SMILESOc1c(O)c(O)c(-c2c(O)c(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)c2-c2c(O)c(O)c(O)c(O)c2O)c(O)c1O
InChIInChI=1S/C44H28O29/c45-15-8(12-23(53)32(62)38(68)33(63)24(12)54)9(13-25(55)34(64)39(69)35(65)26(13)56)16(46)22(52)11(15)2-5-3(17(47)28(58)30(60)19(5)49)1(4-6(2)20(50)31(61)29(59)18(4)48)7-10-14-27(57)36(66)40(70)42(72)44(14)73-43(10)41(71)37(67)21(7)51/h45-72H
InChIKeyKRBURCAPPAHAQO-UHFFFAOYSA-N
XLogP4.32
TPSA579.58 Ų
H-Bond Donors28
H-Bond Acceptors29
Rotatable Bonds4
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.68
LogP ≤ 54.32
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1029

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'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2,3,4,6,7,8,9-heptahydroxydibenzofuran-1-yl)-10-[2,3,6-trihydroxy-4,5-bis(2,3,4,5,6-pentahydroxyphenyl)phenyl]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-[2,3,6-trihydroxy-4,5-bis(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol (CID 159216077) is 9-(2,3,4,6,7,8,9-heptahydroxydibenzofuran-1-yl)-10-[2,3,6-trihydroxy-4,5-bis(2,3,4,5,6-pentahydroxyphenyl)phenyl]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-[2,3,6-trihydroxy-4,5-bis(2,3,4,5,6-pentahydroxyphenyl)phenyl]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-[2,3,6-trihydroxy-4,5-bis(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol is Oc1c(O)c(O)c(-c2c(O)c(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)c2-c2c(O)c(O)c(O)c(O)c2O)c(O)c1O.
What is the InChIKey of 9-(2,3,4,6,7,8,9-heptahydroxydibenzofuran-1-yl)-10-[2,3,6-trihydroxy-4,5-bis(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol?
The InChIKey is KRBURCAPPAHAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28O29/c45-15-8(12-23(53)32(62)38(68)33(63)24(12)54)9(13-25(55)34(64)39(69)35(65)26(13)56)16(46)22(52)11(15)2-5-3(17(47)28(58)30(60)19(5)49)1(4-6(2)20(50)31(61)29(59)18(4)48)7-10-14-27(57)36(66)40(70)42(72)44(14)73-43(10)41(71)37(67)21(7)51/h45-72H.
What are the key properties of 9-(2,3,4,6,7,8,9-heptahydroxydibenzofuran-1-yl)-10-[2,3,6-trihydroxy-4,5-bis(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol?
9-(2,3,4,6,7,8,9-heptahydroxydibenzofuran-1-yl)-10-[2,3,6-trihydroxy-4,5-bis(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol has a molecular weight of 1020.68 g/mol, XLogP of 4.32, 4 rotatable bonds, 28 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,3,4,6,7,8,9-heptahydroxydibenzofuran-1-yl)-10-[2,3,6-trihydroxy-4,5-bis(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol is sourced from PubChem (CID 159216077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).