2-cyclopropyl-8-[1,2,3,4,5,6,8-heptahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)-7-[2,3,4,6-tetrahydroxy-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,7,9,10,11-octol

C51H34O30 — CID 163724680

IUPAC2-cyclopropyl-8-[1,2,3,4,5,6,8-heptahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)-7-[2,3,4,6-tetrahydroxy-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,7,9,10,11-octol
SMILESOc1c(O)c(O)c(-c2c(O)c(O)c(O)c(-c3c(O)c(O)c4c(-c5c(O)c(O)c(O)c(O)c5O)c5c(O)c(O)c(O)c(O)c5c(-c5c(O)c(O)c6c(O)c7c(oc8c(O)c(O)c(C9CC9)c(O)c87)c(O)c6c5O)c4c3O)c2O)c(O)c1O
InChIInChI=1S/C51H34O30/c52-21-4(3-1-2-3)26(57)49(80)51-19(21)20-25(56)15-17(39(70)50(20)81-51)23(54)11(30(61)32(15)63)5-7-8(6(10-9(5)28(59)41(72)42(73)29(10)60)12-33(64)43(74)47(78)44(75)34(12)65)27(58)31(62)13(22(7)53)14-24(55)16(36(67)40(71)35(14)66)18-37(68)45(76)48(79)46(77)38(18)69/h3,52-80H,1-2H2
InChIKeyKUOORIWNEQHXSM-UHFFFAOYSA-N
MW1126.80 g/mol
LogP6.05
Rot. Bonds5

About 2-cyclopropyl-8-[1,2,3,4,5,6,8-heptahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)-7-[2,3,4,6-tetrahydroxy-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,7,9,10,11-octol

2-cyclopropyl-8-[1,2,3,4,5,6,8-heptahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)-7-[2,3,4,6-tetrahydroxy-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,7,9,10,11-octol (PubChem CID 163724680) has the molecular formula C51H34O30 and a molecular weight of 1126.80 g/mol. Its IUPAC name is 2-cyclopropyl-8-[1,2,3,4,5,6,8-heptahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)-7-[2,3,4,6-tetrahydroxy-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,7,9,10,11-octol.

Molecular Properties

Compound Name2-cyclopropyl-8-[1,2,3,4,5,6,8-heptahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)-7-[2,3,4,6-tetrahydroxy-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,7,9,10,11-octol
PubChem CID163724680
Molecular FormulaC51H34O30
Molecular Weight1126.80 g/mol
Exact Mass1126.11
IUPAC Name2-cyclopropyl-8-[1,2,3,4,5,6,8-heptahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)-7-[2,3,4,6-tetrahydroxy-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,7,9,10,11-octol
SMILESOc1c(O)c(O)c(-c2c(O)c(O)c(O)c(-c3c(O)c(O)c4c(-c5c(O)c(O)c(O)c(O)c5O)c5c(O)c(O)c(O)c(O)c5c(-c5c(O)c(O)c6c(O)c7c(oc8c(O)c(O)c(C9CC9)c(O)c87)c(O)c6c5O)c4c3O)c2O)c(O)c1O
InChIInChI=1S/C51H34O30/c52-21-4(3-1-2-3)26(57)49(80)51-19(21)20-25(56)15-17(39(70)50(20)81-51)23(54)11(30(61)32(15)63)5-7-8(6(10-9(5)28(59)41(72)42(73)29(10)60)12-33(64)43(74)47(78)44(75)34(12)65)27(58)31(62)13(22(7)53)14-24(55)16(36(67)40(71)35(14)66)18-37(68)45(76)48(79)46(77)38(18)69/h3,52-80H,1-2H2
InChIKeyKUOORIWNEQHXSM-UHFFFAOYSA-N
XLogP6.05
TPSA599.81 Ų
H-Bond Donors29
H-Bond Acceptors30
Rotatable Bonds5
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001126.80
LogP ≤ 56.05
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1030

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'}

Analyze 2-cyclopropyl-8-[1,2,3,4,5,6,8-heptahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)-7-[2,3,4,6-tetrahydroxy-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,7,9,10,11-octol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-8-[1,2,3,4,5,6,8-heptahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)-7-[2,3,4,6-tetrahydroxy-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,7,9,10,11-octol?
The IUPAC name of 2-cyclopropyl-8-[1,2,3,4,5,6,8-heptahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)-7-[2,3,4,6-tetrahydroxy-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,7,9,10,11-octol (CID 163724680) is 2-cyclopropyl-8-[1,2,3,4,5,6,8-heptahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)-7-[2,3,4,6-tetrahydroxy-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,7,9,10,11-octol.
What is the SMILES notation for 2-cyclopropyl-8-[1,2,3,4,5,6,8-heptahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)-7-[2,3,4,6-tetrahydroxy-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,7,9,10,11-octol?
The canonical SMILES for 2-cyclopropyl-8-[1,2,3,4,5,6,8-heptahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)-7-[2,3,4,6-tetrahydroxy-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,7,9,10,11-octol is Oc1c(O)c(O)c(-c2c(O)c(O)c(O)c(-c3c(O)c(O)c4c(-c5c(O)c(O)c(O)c(O)c5O)c5c(O)c(O)c(O)c(O)c5c(-c5c(O)c(O)c6c(O)c7c(oc8c(O)c(O)c(C9CC9)c(O)c87)c(O)c6c5O)c4c3O)c2O)c(O)c1O.
What is the InChIKey of 2-cyclopropyl-8-[1,2,3,4,5,6,8-heptahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)-7-[2,3,4,6-tetrahydroxy-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,7,9,10,11-octol?
The InChIKey is KUOORIWNEQHXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34O30/c52-21-4(3-1-2-3)26(57)49(80)51-19(21)20-25(56)15-17(39(70)50(20)81-51)23(54)11(30(61)32(15)63)5-7-8(6(10-9(5)28(59)41(72)42(73)29(10)60)12-33(64)43(74)47(78)44(75)34(12)65)27(58)31(62)13(22(7)53)14-24(55)16(36(67)40(71)35(14)66)18-37(68)45(76)48(79)46(77)38(18)69/h3,52-80H,1-2H2.
What are the key properties of 2-cyclopropyl-8-[1,2,3,4,5,6,8-heptahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)-7-[2,3,4,6-tetrahydroxy-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,7,9,10,11-octol?
2-cyclopropyl-8-[1,2,3,4,5,6,8-heptahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)-7-[2,3,4,6-tetrahydroxy-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,7,9,10,11-octol has a molecular weight of 1126.80 g/mol, XLogP of 6.05, 5 rotatable bonds, 29 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-8-[1,2,3,4,5,6,8-heptahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)-7-[2,3,4,6-tetrahydroxy-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,7,9,10,11-octol is sourced from PubChem (CID 163724680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).