3,4,5-trihydroxy-2-[(2R,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]benzoic acid

C48H30O30 — CID 162847411

About 3,4,5-trihydroxy-2-[(2R,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]benzoic acid

3,4,5-trihydroxy-2-[(2R,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]benzoic acid (PubChem CID 162847411) has the molecular formula C48H30O30 and a molecular weight of 1086.74 g/mol. Its IUPAC name is 3,4,5-trihydroxy-2-[(2R,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]benzoic acid.

Molecular Properties

• Compound Name: 3,4,5-trihydroxy-2-[(2R,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]benzoic acid
• PubChem CID: 162847411
• Molecular Formula: C48H30O30
• Molecular Weight: 1086.74 g/mol
• Exact Mass: 1086.08
• IUPAC Name: 3,4,5-trihydroxy-2-[(2R,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]benzoic acid
• SMILES: O=C1OC[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC([C@H]3OC(=O)c5c-4c(O)c(O)c(O)c5[C@@H]3c3c(C(=O)O)cc(O)c(O)c3O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
• InChI: InChI=1S/C48H30O30/c49-10-1-6(43(67)68)15(30(57)26(10)53)23-22-25-21(36(63)39(66)37(22)64)20-24-19(34(61)38(65)35(20)62)18-9(4-13(52)29(56)33(18)60)45(70)75-14-5-74-44(69)7-2-11(50)27(54)31(58)16(7)17-8(3-12(51)28(55)32(17)59)46(71)76-40(14)42(78-48(24)73)41(23)77-47(25)72/h1-4,14,23,40-42,49-66H,5H2,(H,67,68)/t14-,23-,40+,41-,42?/m0/s1
• InChIKey: VARQYHJHQAIRAT-YERDODAZSA-N
• XLogP: 2.23
• TPSA: 532.94 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 29
• Rotatable Bonds: 2
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.74
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	29

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'}

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-2-[(2R,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]benzoic acid?

The IUPAC name of 3,4,5-trihydroxy-2-[(2R,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]benzoic acid (CID 162847411) is 3,4,5-trihydroxy-2-[(2R,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]benzoic acid.

What is the SMILES notation for 3,4,5-trihydroxy-2-[(2R,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]benzoic acid?

The canonical SMILES for 3,4,5-trihydroxy-2-[(2R,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]benzoic acid is O=C1OC[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC([C@H]3OC(=O)c5c-4c(O)c(O)c(O)c5[C@@H]3c3c(C(=O)O)cc(O)c(O)c3O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O.

What is the InChIKey of 3,4,5-trihydroxy-2-[(2R,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]benzoic acid?

The InChIKey is VARQYHJHQAIRAT-YERDODAZSA-N. The full InChI is InChI=1S/C48H30O30/c49-10-1-6(43(67)68)15(30(57)26(10)53)23-22-25-21(36(63)39(66)37(22)64)20-24-19(34(61)38(65)35(20)62)18-9(4-13(52)29(56)33(18)60)45(70)75-14-5-74-44(69)7-2-11(50)27(54)31(58)16(7)17-8(3-12(51)28(55)32(17)59)46(71)76-40(14)42(78-48(24)73)41(23)77-47(25)72/h1-4,14,23,40-42,49-66H,5H2,(H,67,68)/t14-,23-,40+,41-,42?/m0/s1.

What are the key properties of 3,4,5-trihydroxy-2-[(2R,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]benzoic acid?

3,4,5-trihydroxy-2-[(2R,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]benzoic acid has a molecular weight of 1086.74 g/mol, XLogP of 2.23, 2 rotatable bonds, 19 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trihydroxy-2-[(2R,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]benzoic acid is sourced from PubChem (CID 162847411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).