methyl 2-[(1R,2S,4S,10R,12R,13R,16R)-2,12-dihydroxy-4-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate

C35H49NO9 — CID 162926592

About methyl 2-[(1R,2S,4S,10R,12R,13R,16R)-2,12-dihydroxy-4-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate

methyl 2-[(1R,2S,4S,10R,12R,13R,16R)-2,12-dihydroxy-4-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate (PubChem CID 162926592) has the molecular formula C35H49NO9 and a molecular weight of 627.78 g/mol. Its IUPAC name is methyl 2-[(1R,2S,4S,10R,12R,13R,16R)-2,12-dihydroxy-4-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,2S,4S,10R,12R,13R,16R)-2,12-dihydroxy-4-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate
• PubChem CID: 162926592
• Molecular Formula: C35H49NO9
• Molecular Weight: 627.78 g/mol
• Exact Mass: 627.34
• IUPAC Name: methyl 2-[(1R,2S,4S,10R,12R,13R,16R)-2,12-dihydroxy-4-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate
• SMILES: COC(=O)C[C@@H]1CC=CC(=O)O[C@H]([C@H](C)[C@@H](O)C(C)=CC=CC(C)=Cc2coc(C)n2)C[C@H](O)[C@@]2(C)O[C@@H]2C=C[C@@H](C)[C@H](O)C1
• InChI: InChI=1S/C35H49NO9/c1-21(16-27-20-43-25(5)36-27)10-8-11-23(3)34(41)24(4)29-19-30(38)35(6)31(45-35)15-14-22(2)28(37)17-26(18-33(40)42-7)12-9-13-32(39)44-29/h8-11,13-16,20,22,24,26,28-31,34,37-38,41H,12,17-19H2,1-7H3/t22-,24+,26-,28-,29+,30+,31-,34+,35-/m1/s1
• InChIKey: SYVYSCPBRIHWQE-ZBBSGPCESA-N
• XLogP: 4.79
• TPSA: 151.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.78
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S,4S,10R,12R,13R,16R)-2,12-dihydroxy-4-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate?

The IUPAC name of methyl 2-[(1R,2S,4S,10R,12R,13R,16R)-2,12-dihydroxy-4-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate (CID 162926592) is methyl 2-[(1R,2S,4S,10R,12R,13R,16R)-2,12-dihydroxy-4-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate.

What is the SMILES notation for methyl 2-[(1R,2S,4S,10R,12R,13R,16R)-2,12-dihydroxy-4-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate?

The canonical SMILES for methyl 2-[(1R,2S,4S,10R,12R,13R,16R)-2,12-dihydroxy-4-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate is COC(=O)C[C@@H]1CC=CC(=O)O[C@H]([C@H](C)[C@@H](O)C(C)=CC=CC(C)=Cc2coc(C)n2)C[C@H](O)[C@@]2(C)O[C@@H]2C=C[C@@H](C)[C@H](O)C1.

What is the InChIKey of methyl 2-[(1R,2S,4S,10R,12R,13R,16R)-2,12-dihydroxy-4-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate?

The InChIKey is SYVYSCPBRIHWQE-ZBBSGPCESA-N. The full InChI is InChI=1S/C35H49NO9/c1-21(16-27-20-43-25(5)36-27)10-8-11-23(3)34(41)24(4)29-19-30(38)35(6)31(45-35)15-14-22(2)28(37)17-26(18-33(40)42-7)12-9-13-32(39)44-29/h8-11,13-16,20,22,24,26,28-31,34,37-38,41H,12,17-19H2,1-7H3/t22-,24+,26-,28-,29+,30+,31-,34+,35-/m1/s1.

What are the key properties of methyl 2-[(1R,2S,4S,10R,12R,13R,16R)-2,12-dihydroxy-4-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate?

methyl 2-[(1R,2S,4S,10R,12R,13R,16R)-2,12-dihydroxy-4-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate has a molecular weight of 627.78 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,2S,4S,10R,12R,13R,16R)-2,12-dihydroxy-4-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate is sourced from PubChem (CID 162926592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).