(7,8,9,12,36,37,38,41,42,43-decahydroxy-4,25,33,46-tetraoxo-3,26,29,32,47-pentaoxa-14,21-diazanonacyclo[25.20.0.02,30.05,10.011,24.013,22.015,20.034,39.040,45]heptatetraconta-5,7,9,11,13,15,17,19,21,23,34,36,38,40,42,44-hexadecaen-28-yl) 3,4,5-trihydroxybenzoate

C47H30N2O24 — CID 163106132

About (7,8,9,12,36,37,38,41,42,43-decahydroxy-4,25,33,46-tetraoxo-3,26,29,32,47-pentaoxa-14,21-diazanonacyclo[25.20.0.02,30.05,10.011,24.013,22.015,20.034,39.040,45]heptatetraconta-5,7,9,11,13,15,17,19,21,23,34,36,38,40,42,44-hexadecaen-28-yl) 3,4,5-trihydroxybenzoate

(7,8,9,12,36,37,38,41,42,43-decahydroxy-4,25,33,46-tetraoxo-3,26,29,32,47-pentaoxa-14,21-diazanonacyclo[25.20.0.02,30.05,10.011,24.013,22.015,20.034,39.040,45]heptatetraconta-5,7,9,11,13,15,17,19,21,23,34,36,38,40,42,44-hexadecaen-28-yl) 3,4,5-trihydroxybenzoate (PubChem CID 163106132) has the molecular formula C47H30N2O24 and a molecular weight of 1006.75 g/mol. Its IUPAC name is (7,8,9,12,36,37,38,41,42,43-decahydroxy-4,25,33,46-tetraoxo-3,26,29,32,47-pentaoxa-14,21-diazanonacyclo[25.20.0.02,30.05,10.011,24.013,22.015,20.034,39.040,45]heptatetraconta-5,7,9,11,13,15,17,19,21,23,34,36,38,40,42,44-hexadecaen-28-yl) 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: (7,8,9,12,36,37,38,41,42,43-decahydroxy-4,25,33,46-tetraoxo-3,26,29,32,47-pentaoxa-14,21-diazanonacyclo[25.20.0.02,30.05,10.011,24.013,22.015,20.034,39.040,45]heptatetraconta-5,7,9,11,13,15,17,19,21,23,34,36,38,40,42,44-hexadecaen-28-yl) 3,4,5-trihydroxybenzoate
• PubChem CID: 163106132
• Molecular Formula: C47H30N2O24
• Molecular Weight: 1006.75 g/mol
• Exact Mass: 1006.12
• IUPAC Name: (7,8,9,12,36,37,38,41,42,43-decahydroxy-4,25,33,46-tetraoxo-3,26,29,32,47-pentaoxa-14,21-diazanonacyclo[25.20.0.02,30.05,10.011,24.013,22.015,20.034,39.040,45]heptatetraconta-5,7,9,11,13,15,17,19,21,23,34,36,38,40,42,44-hexadecaen-28-yl) 3,4,5-trihydroxybenzoate
• SMILES: O=C(OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC3C2OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc4nc5ccccc5nc4c2O)C(=O)OC13)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C47H30N2O24/c50-20-5-12(6-21(51)31(20)55)42(63)73-47-41-40-39(25(69-47)11-68-43(64)14-8-22(52)32(56)36(60)27(14)29-16(46(67)71-40)10-24(54)34(58)38(29)62)70-45(66)15-9-23(53)33(57)37(61)28(15)26-13(44(65)72-41)7-19-30(35(26)59)49-18-4-2-1-3-17(18)48-19/h1-10,25,39-41,47,50-62H,11H2
• InChIKey: UBJMIJNUABNTIE-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 429.50 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 26
• Rotatable Bonds: 2
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.75
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7,8,9,12,36,37,38,41,42,43-decahydroxy-4,25,33,46-tetraoxo-3,26,29,32,47-pentaoxa-14,21-diazanonacyclo[25.20.0.02,30.05,10.011,24.013,22.015,20.034,39.040,45]heptatetraconta-5,7,9,11,13,15,17,19,21,23,34,36,38,40,42,44-hexadecaen-28-yl) 3,4,5-trihydroxybenzoate?

The IUPAC name of (7,8,9,12,36,37,38,41,42,43-decahydroxy-4,25,33,46-tetraoxo-3,26,29,32,47-pentaoxa-14,21-diazanonacyclo[25.20.0.02,30.05,10.011,24.013,22.015,20.034,39.040,45]heptatetraconta-5,7,9,11,13,15,17,19,21,23,34,36,38,40,42,44-hexadecaen-28-yl) 3,4,5-trihydroxybenzoate (CID 163106132) is (7,8,9,12,36,37,38,41,42,43-decahydroxy-4,25,33,46-tetraoxo-3,26,29,32,47-pentaoxa-14,21-diazanonacyclo[25.20.0.02,30.05,10.011,24.013,22.015,20.034,39.040,45]heptatetraconta-5,7,9,11,13,15,17,19,21,23,34,36,38,40,42,44-hexadecaen-28-yl) 3,4,5-trihydroxybenzoate.

What is the SMILES notation for (7,8,9,12,36,37,38,41,42,43-decahydroxy-4,25,33,46-tetraoxo-3,26,29,32,47-pentaoxa-14,21-diazanonacyclo[25.20.0.02,30.05,10.011,24.013,22.015,20.034,39.040,45]heptatetraconta-5,7,9,11,13,15,17,19,21,23,34,36,38,40,42,44-hexadecaen-28-yl) 3,4,5-trihydroxybenzoate?

The canonical SMILES for (7,8,9,12,36,37,38,41,42,43-decahydroxy-4,25,33,46-tetraoxo-3,26,29,32,47-pentaoxa-14,21-diazanonacyclo[25.20.0.02,30.05,10.011,24.013,22.015,20.034,39.040,45]heptatetraconta-5,7,9,11,13,15,17,19,21,23,34,36,38,40,42,44-hexadecaen-28-yl) 3,4,5-trihydroxybenzoate is O=C(OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC3C2OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc4nc5ccccc5nc4c2O)C(=O)OC13)c1cc(O)c(O)c(O)c1.

What is the InChIKey of (7,8,9,12,36,37,38,41,42,43-decahydroxy-4,25,33,46-tetraoxo-3,26,29,32,47-pentaoxa-14,21-diazanonacyclo[25.20.0.02,30.05,10.011,24.013,22.015,20.034,39.040,45]heptatetraconta-5,7,9,11,13,15,17,19,21,23,34,36,38,40,42,44-hexadecaen-28-yl) 3,4,5-trihydroxybenzoate?

The InChIKey is UBJMIJNUABNTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N2O24/c50-20-5-12(6-21(51)31(20)55)42(63)73-47-41-40-39(25(69-47)11-68-43(64)14-8-22(52)32(56)36(60)27(14)29-16(46(67)71-40)10-24(54)34(58)38(29)62)70-45(66)15-9-23(53)33(57)37(61)28(15)26-13(44(65)72-41)7-19-30(35(26)59)49-18-4-2-1-3-17(18)48-19/h1-10,25,39-41,47,50-62H,11H2.

What are the key properties of (7,8,9,12,36,37,38,41,42,43-decahydroxy-4,25,33,46-tetraoxo-3,26,29,32,47-pentaoxa-14,21-diazanonacyclo[25.20.0.02,30.05,10.011,24.013,22.015,20.034,39.040,45]heptatetraconta-5,7,9,11,13,15,17,19,21,23,34,36,38,40,42,44-hexadecaen-28-yl) 3,4,5-trihydroxybenzoate?

(7,8,9,12,36,37,38,41,42,43-decahydroxy-4,25,33,46-tetraoxo-3,26,29,32,47-pentaoxa-14,21-diazanonacyclo[25.20.0.02,30.05,10.011,24.013,22.015,20.034,39.040,45]heptatetraconta-5,7,9,11,13,15,17,19,21,23,34,36,38,40,42,44-hexadecaen-28-yl) 3,4,5-trihydroxybenzoate has a molecular weight of 1006.75 g/mol, XLogP of 3.33, 2 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (7,8,9,12,36,37,38,41,42,43-decahydroxy-4,25,33,46-tetraoxo-3,26,29,32,47-pentaoxa-14,21-diazanonacyclo[25.20.0.02,30.05,10.011,24.013,22.015,20.034,39.040,45]heptatetraconta-5,7,9,11,13,15,17,19,21,23,34,36,38,40,42,44-hexadecaen-28-yl) 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 163106132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).