[(5R,7R)-2-(4-methoxy-3-methyl-4-oxobut-2-enyl)-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate

C61H69NO14S — CID 123904049

About [(5R,7R)-2-(4-methoxy-3-methyl-4-oxobut-2-enyl)-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate

[(5R,7R)-2-(4-methoxy-3-methyl-4-oxobut-2-enyl)-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate (PubChem CID 123904049) has the molecular formula C61H69NO14S and a molecular weight of 1072.28 g/mol. Its IUPAC name is [(5R,7R)-2-(4-methoxy-3-methyl-4-oxobut-2-enyl)-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate.

Molecular Properties

• Compound Name: [(5R,7R)-2-(4-methoxy-3-methyl-4-oxobut-2-enyl)-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate
• PubChem CID: 123904049
• Molecular Formula: C61H69NO14S
• Molecular Weight: 1072.28 g/mol
• Exact Mass: 1071.44
• IUPAC Name: [(5R,7R)-2-(4-methoxy-3-methyl-4-oxobut-2-enyl)-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate
• SMILES: COC(=O)C(C)=CCC12OC(C)(C)C3C[C@H](C1=O)C1Sc4ccccc4N=C4c5c(OC(=O)c6ccc(O[C@@H]7O[C@@H]8COC(C)(C)O[C@H]8[C@H](O)[C@H]7O)cc6)c6c(c(CC=C(C)C)c5OC32C41)OC(C)(CCC=C(C)C)C=C6
• InChI: InChI=1S/C61H69NO14S/c1-31(2)15-14-26-59(10)27-25-37-48(74-59)36(23-18-32(3)4)50-43(49(37)72-55(67)34-19-21-35(22-20-34)70-56-47(64)46(63)51-40(71-56)30-69-58(8,9)73-51)45-44-52(77-41-17-13-12-16-39(41)62-45)38-29-42-57(6,7)76-60(53(38)65,61(42,44)75-50)28-24-33(5)54(66)68-11/h12-13,15-22,24-25,27,38,40,42,44,46-47,51-52,56,63-64H,14,23,26,28-30H2,1-11H3/t38-,40+,42?,44?,46+,47+,51+,52?,56+,59?,60?,61?/m0/s1
• InChIKey: XPVDSHKLYMWSSK-FYXFABMKSA-N
• XLogP: 9.92
• TPSA: 187.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.28
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5R,7R)-2-(4-methoxy-3-methyl-4-oxobut-2-enyl)-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate?

The IUPAC name of [(5R,7R)-2-(4-methoxy-3-methyl-4-oxobut-2-enyl)-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate (CID 123904049) is [(5R,7R)-2-(4-methoxy-3-methyl-4-oxobut-2-enyl)-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate.

What is the SMILES notation for [(5R,7R)-2-(4-methoxy-3-methyl-4-oxobut-2-enyl)-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate?

The canonical SMILES for [(5R,7R)-2-(4-methoxy-3-methyl-4-oxobut-2-enyl)-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate is COC(=O)C(C)=CCC12OC(C)(C)C3C[C@H](C1=O)C1Sc4ccccc4N=C4c5c(OC(=O)c6ccc(O[C@@H]7O[C@@H]8COC(C)(C)O[C@H]8[C@H](O)[C@H]7O)cc6)c6c(c(CC=C(C)C)c5OC32C41)OC(C)(CCC=C(C)C)C=C6.

What is the InChIKey of [(5R,7R)-2-(4-methoxy-3-methyl-4-oxobut-2-enyl)-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate?

The InChIKey is XPVDSHKLYMWSSK-FYXFABMKSA-N. The full InChI is InChI=1S/C61H69NO14S/c1-31(2)15-14-26-59(10)27-25-37-48(74-59)36(23-18-32(3)4)50-43(49(37)72-55(67)34-19-21-35(22-20-34)70-56-47(64)46(63)51-40(71-56)30-69-58(8,9)73-51)45-44-52(77-41-17-13-12-16-39(41)62-45)38-29-42-57(6,7)76-60(53(38)65,61(42,44)75-50)28-24-33(5)54(66)68-11/h12-13,15-22,24-25,27,38,40,42,44,46-47,51-52,56,63-64H,14,23,26,28-30H2,1-11H3/t38-,40+,42?,44?,46+,47+,51+,52?,56+,59?,60?,61?/m0/s1.

What are the key properties of [(5R,7R)-2-(4-methoxy-3-methyl-4-oxobut-2-enyl)-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate?

[(5R,7R)-2-(4-methoxy-3-methyl-4-oxobut-2-enyl)-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate has a molecular weight of 1072.28 g/mol, XLogP of 9.92, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,7R)-2-(4-methoxy-3-methyl-4-oxobut-2-enyl)-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate is sourced from PubChem (CID 123904049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).