4-[(E)-3-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3S)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]prop-1-enyl]benzoic acid

C51H73NO14 — CID 162450757

About 4-[(E)-3-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3S)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]prop-1-enyl]benzoic acid

4-[(E)-3-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3S)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]prop-1-enyl]benzoic acid (PubChem CID 162450757) has the molecular formula C51H73NO14 and a molecular weight of 924.14 g/mol. Its IUPAC name is 4-[(E)-3-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3S)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]prop-1-enyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-3-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3S)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]prop-1-enyl]benzoic acid
• PubChem CID: 162450757
• Molecular Formula: C51H73NO14
• Molecular Weight: 924.14 g/mol
• Exact Mass: 923.50
• IUPAC Name: 4-[(E)-3-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3S)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]prop-1-enyl]benzoic acid
• SMILES: CO[C@H]1C[C@@H](C)C/C(C)=C/C(C/C=C/c2ccc(C(=O)O)cc2)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CCC(O)[C@H](CO)C2)OC(=O)C2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C
• InChI: InChI=1S/C51H73NO14/c1-29-21-30(2)23-43(63-6)46-44(64-7)25-32(4)51(62,66-46)47(57)48(58)52-20-9-8-13-39(52)50(61)65-45(31(3)24-35-16-19-40(54)38(26-35)28-53)33(5)41(55)27-42(56)37(22-29)12-10-11-34-14-17-36(18-15-34)49(59)60/h10-11,14-15,17-18,22,24,30,32-33,35,37-41,43-46,53-55,62H,8-9,12-13,16,19-21,23,25-28H2,1-7H3,(H,59,60)/b11-10+,29-22+,31-24+/t30-,32+,33+,35-,37?,38-,39?,40?,41-,43-,44-,45+,46+,51+/m0/s1
• InChIKey: QXXLXIDTRMAHDK-BHCBPYRXSA-N
• XLogP: 5.46
• TPSA: 226.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.14
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3S)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]prop-1-enyl]benzoic acid?

The IUPAC name of 4-[(E)-3-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3S)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]prop-1-enyl]benzoic acid (CID 162450757) is 4-[(E)-3-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3S)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]prop-1-enyl]benzoic acid.

What is the SMILES notation for 4-[(E)-3-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3S)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]prop-1-enyl]benzoic acid?

The canonical SMILES for 4-[(E)-3-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3S)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]prop-1-enyl]benzoic acid is CO[C@H]1C[C@@H](C)C/C(C)=C/C(C/C=C/c2ccc(C(=O)O)cc2)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CCC(O)[C@H](CO)C2)OC(=O)C2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C.

What is the InChIKey of 4-[(E)-3-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3S)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]prop-1-enyl]benzoic acid?

The InChIKey is QXXLXIDTRMAHDK-BHCBPYRXSA-N. The full InChI is InChI=1S/C51H73NO14/c1-29-21-30(2)23-43(63-6)46-44(64-7)25-32(4)51(62,66-46)47(57)48(58)52-20-9-8-13-39(52)50(61)65-45(31(3)24-35-16-19-40(54)38(26-35)28-53)33(5)41(55)27-42(56)37(22-29)12-10-11-34-14-17-36(18-15-34)49(59)60/h10-11,14-15,17-18,22,24,30,32-33,35,37-41,43-46,53-55,62H,8-9,12-13,16,19-21,23,25-28H2,1-7H3,(H,59,60)/b11-10+,29-22+,31-24+/t30-,32+,33+,35-,37?,38-,39?,40?,41-,43-,44-,45+,46+,51+/m0/s1.

What are the key properties of 4-[(E)-3-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3S)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]prop-1-enyl]benzoic acid?

4-[(E)-3-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3S)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]prop-1-enyl]benzoic acid has a molecular weight of 924.14 g/mol, XLogP of 5.46, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3S)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]prop-1-enyl]benzoic acid is sourced from PubChem (CID 162450757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).