[(1R,4S,6S,7R,10S,12R,15R,16S,34R,36S,37R,46R)-1,2,2,3,3,7,10,21,22,23,26,27,28,42,43-pentadecahydroxy-13,18,31,39-tetraoxo-5,9,14,17,32,35,38,47-octaoxadecacyclo[42.2.1.04,12.06,10.012,46.015,34.016,37.019,24.025,30.040,45]heptatetraconta-19,21,23,25,27,29,40,42,44-nonaen-36-yl] 3,4,5-trihydroxybenzoate

C46H38O32 — CID 70697897

About [(1R,4S,6S,7R,10S,12R,15R,16S,34R,36S,37R,46R)-1,2,2,3,3,7,10,21,22,23,26,27,28,42,43-pentadecahydroxy-13,18,31,39-tetraoxo-5,9,14,17,32,35,38,47-octaoxadecacyclo[42.2.1.04,12.06,10.012,46.015,34.016,37.019,24.025,30.040,45]heptatetraconta-19,21,23,25,27,29,40,42,44-nonaen-36-yl] 3,4,5-trihydroxybenzoate

[(1R,4S,6S,7R,10S,12R,15R,16S,34R,36S,37R,46R)-1,2,2,3,3,7,10,21,22,23,26,27,28,42,43-pentadecahydroxy-13,18,31,39-tetraoxo-5,9,14,17,32,35,38,47-octaoxadecacyclo[42.2.1.04,12.06,10.012,46.015,34.016,37.019,24.025,30.040,45]heptatetraconta-19,21,23,25,27,29,40,42,44-nonaen-36-yl] 3,4,5-trihydroxybenzoate (PubChem CID 70697897) has the molecular formula C46H38O32 and a molecular weight of 1102.78 g/mol. Its IUPAC name is [(1R,4S,6S,7R,10S,12R,15R,16S,34R,36S,37R,46R)-1,2,2,3,3,7,10,21,22,23,26,27,28,42,43-pentadecahydroxy-13,18,31,39-tetraoxo-5,9,14,17,32,35,38,47-octaoxadecacyclo[42.2.1.04,12.06,10.012,46.015,34.016,37.019,24.025,30.040,45]heptatetraconta-19,21,23,25,27,29,40,42,44-nonaen-36-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(1R,4S,6S,7R,10S,12R,15R,16S,34R,36S,37R,46R)-1,2,2,3,3,7,10,21,22,23,26,27,28,42,43-pentadecahydroxy-13,18,31,39-tetraoxo-5,9,14,17,32,35,38,47-octaoxadecacyclo[42.2.1.04,12.06,10.012,46.015,34.016,37.019,24.025,30.040,45]heptatetraconta-19,21,23,25,27,29,40,42,44-nonaen-36-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 70697897
• Molecular Formula: C46H38O32
• Molecular Weight: 1102.78 g/mol
• Exact Mass: 1102.13
• IUPAC Name: [(1R,4S,6S,7R,10S,12R,15R,16S,34R,36S,37R,46R)-1,2,2,3,3,7,10,21,22,23,26,27,28,42,43-pentadecahydroxy-13,18,31,39-tetraoxo-5,9,14,17,32,35,38,47-octaoxadecacyclo[42.2.1.04,12.06,10.012,46.015,34.016,37.019,24.025,30.040,45]heptatetraconta-19,21,23,25,27,29,40,42,44-nonaen-36-yl] 3,4,5-trihydroxybenzoate
• SMILES: O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]3[C@@H]1OC(=O)c1cc(O)c(O)c4c1[C@@H]1[C@]5(C[C@]6(O)OC[C@@H](O)[C@@H]6O[C@H]5C(O)(O)C(O)(O)[C@@]1(O)O4)C(=O)O[C@@H]32)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C46H38O32/c47-13-1-9(2-14(48)23(13)53)35(59)77-39-32-31-29(19(72-39)7-70-36(60)10-3-15(49)24(54)27(57)20(10)21-11(37(61)73-31)4-16(50)25(55)28(21)58)75-41(63)42-8-43(64)34(18(52)6-71-43)76-40(42)44(65,66)46(68,69)45(67)33(42)22-12(38(62)74-32)5-17(51)26(56)30(22)78-45/h1-5,18-19,29,31-34,39-40,47-58,64-69H,6-8H2/t18-,19-,29-,31-,32+,33-,34+,39+,40-,42+,43+,45+/m1/s1
• InChIKey: VISRMSOIXCRLBK-ZKCZLFBASA-N
• XLogP: -3.69
• TPSA: 532.56 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 32
• Rotatable Bonds: 2
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.78
LogP ≤ 5	-3.69
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	32

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,6S,7R,10S,12R,15R,16S,34R,36S,37R,46R)-1,2,2,3,3,7,10,21,22,23,26,27,28,42,43-pentadecahydroxy-13,18,31,39-tetraoxo-5,9,14,17,32,35,38,47-octaoxadecacyclo[42.2.1.04,12.06,10.012,46.015,34.016,37.019,24.025,30.040,45]heptatetraconta-19,21,23,25,27,29,40,42,44-nonaen-36-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [(1R,4S,6S,7R,10S,12R,15R,16S,34R,36S,37R,46R)-1,2,2,3,3,7,10,21,22,23,26,27,28,42,43-pentadecahydroxy-13,18,31,39-tetraoxo-5,9,14,17,32,35,38,47-octaoxadecacyclo[42.2.1.04,12.06,10.012,46.015,34.016,37.019,24.025,30.040,45]heptatetraconta-19,21,23,25,27,29,40,42,44-nonaen-36-yl] 3,4,5-trihydroxybenzoate (CID 70697897) is [(1R,4S,6S,7R,10S,12R,15R,16S,34R,36S,37R,46R)-1,2,2,3,3,7,10,21,22,23,26,27,28,42,43-pentadecahydroxy-13,18,31,39-tetraoxo-5,9,14,17,32,35,38,47-octaoxadecacyclo[42.2.1.04,12.06,10.012,46.015,34.016,37.019,24.025,30.040,45]heptatetraconta-19,21,23,25,27,29,40,42,44-nonaen-36-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(1R,4S,6S,7R,10S,12R,15R,16S,34R,36S,37R,46R)-1,2,2,3,3,7,10,21,22,23,26,27,28,42,43-pentadecahydroxy-13,18,31,39-tetraoxo-5,9,14,17,32,35,38,47-octaoxadecacyclo[42.2.1.04,12.06,10.012,46.015,34.016,37.019,24.025,30.040,45]heptatetraconta-19,21,23,25,27,29,40,42,44-nonaen-36-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(1R,4S,6S,7R,10S,12R,15R,16S,34R,36S,37R,46R)-1,2,2,3,3,7,10,21,22,23,26,27,28,42,43-pentadecahydroxy-13,18,31,39-tetraoxo-5,9,14,17,32,35,38,47-octaoxadecacyclo[42.2.1.04,12.06,10.012,46.015,34.016,37.019,24.025,30.040,45]heptatetraconta-19,21,23,25,27,29,40,42,44-nonaen-36-yl] 3,4,5-trihydroxybenzoate is O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]3[C@@H]1OC(=O)c1cc(O)c(O)c4c1[C@@H]1[C@]5(C[C@]6(O)OC[C@@H](O)[C@@H]6O[C@H]5C(O)(O)C(O)(O)[C@@]1(O)O4)C(=O)O[C@@H]32)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(1R,4S,6S,7R,10S,12R,15R,16S,34R,36S,37R,46R)-1,2,2,3,3,7,10,21,22,23,26,27,28,42,43-pentadecahydroxy-13,18,31,39-tetraoxo-5,9,14,17,32,35,38,47-octaoxadecacyclo[42.2.1.04,12.06,10.012,46.015,34.016,37.019,24.025,30.040,45]heptatetraconta-19,21,23,25,27,29,40,42,44-nonaen-36-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is VISRMSOIXCRLBK-ZKCZLFBASA-N. The full InChI is InChI=1S/C46H38O32/c47-13-1-9(2-14(48)23(13)53)35(59)77-39-32-31-29(19(72-39)7-70-36(60)10-3-15(49)24(54)27(57)20(10)21-11(37(61)73-31)4-16(50)25(55)28(21)58)75-41(63)42-8-43(64)34(18(52)6-71-43)76-40(42)44(65,66)46(68,69)45(67)33(42)22-12(38(62)74-32)5-17(51)26(56)30(22)78-45/h1-5,18-19,29,31-34,39-40,47-58,64-69H,6-8H2/t18-,19-,29-,31-,32+,33-,34+,39+,40-,42+,43+,45+/m1/s1.

What are the key properties of [(1R,4S,6S,7R,10S,12R,15R,16S,34R,36S,37R,46R)-1,2,2,3,3,7,10,21,22,23,26,27,28,42,43-pentadecahydroxy-13,18,31,39-tetraoxo-5,9,14,17,32,35,38,47-octaoxadecacyclo[42.2.1.04,12.06,10.012,46.015,34.016,37.019,24.025,30.040,45]heptatetraconta-19,21,23,25,27,29,40,42,44-nonaen-36-yl] 3,4,5-trihydroxybenzoate?

[(1R,4S,6S,7R,10S,12R,15R,16S,34R,36S,37R,46R)-1,2,2,3,3,7,10,21,22,23,26,27,28,42,43-pentadecahydroxy-13,18,31,39-tetraoxo-5,9,14,17,32,35,38,47-octaoxadecacyclo[42.2.1.04,12.06,10.012,46.015,34.016,37.019,24.025,30.040,45]heptatetraconta-19,21,23,25,27,29,40,42,44-nonaen-36-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 1102.78 g/mol, XLogP of -3.69, 2 rotatable bonds, 18 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4S,6S,7R,10S,12R,15R,16S,34R,36S,37R,46R)-1,2,2,3,3,7,10,21,22,23,26,27,28,42,43-pentadecahydroxy-13,18,31,39-tetraoxo-5,9,14,17,32,35,38,47-octaoxadecacyclo[42.2.1.04,12.06,10.012,46.015,34.016,37.019,24.025,30.040,45]heptatetraconta-19,21,23,25,27,29,40,42,44-nonaen-36-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 70697897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).