[(1R,2S,5R,7R,14S,16S,17S,18S)-2-acetyloxy-14,16-dihydroxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate

C29H34N2O8 — CID 102002978

About [(1R,2S,5R,7R,14S,16S,17S,18S)-2-acetyloxy-14,16-dihydroxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate

[(1R,2S,5R,7R,14S,16S,17S,18S)-2-acetyloxy-14,16-dihydroxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate (PubChem CID 102002978) has the molecular formula C29H34N2O8 and a molecular weight of 538.60 g/mol. Its IUPAC name is [(1R,2S,5R,7R,14S,16S,17S,18S)-2-acetyloxy-14,16-dihydroxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,2S,5R,7R,14S,16S,17S,18S)-2-acetyloxy-14,16-dihydroxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate
• PubChem CID: 102002978
• Molecular Formula: C29H34N2O8
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.23
• IUPAC Name: [(1R,2S,5R,7R,14S,16S,17S,18S)-2-acetyloxy-14,16-dihydroxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H]1NN=C3C(=O)C4=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c5ccccc5)[C@H]2[C@]31C)C4(C)C
• InChI: InChI=1S/C29H34N2O8/c1-14-17(33)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5)18(11-19-28(22,13-37-19)39-15(2)32)30-31-23(27)21(34)20(14)26(29,3)4/h6-10,17-19,22,24,30,33,36H,11-13H2,1-5H3/t17-,18+,19+,22-,24-,27+,28-,29+/m0/s1
• InChIKey: RGYUGRKUZRTUNV-IWVNULRZSA-N
• XLogP: 1.69
• TPSA: 143.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R,7R,14S,16S,17S,18S)-2-acetyloxy-14,16-dihydroxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate?

The IUPAC name of [(1R,2S,5R,7R,14S,16S,17S,18S)-2-acetyloxy-14,16-dihydroxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate (CID 102002978) is [(1R,2S,5R,7R,14S,16S,17S,18S)-2-acetyloxy-14,16-dihydroxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate.

What is the SMILES notation for [(1R,2S,5R,7R,14S,16S,17S,18S)-2-acetyloxy-14,16-dihydroxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate?

The canonical SMILES for [(1R,2S,5R,7R,14S,16S,17S,18S)-2-acetyloxy-14,16-dihydroxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H]1NN=C3C(=O)C4=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c5ccccc5)[C@H]2[C@]31C)C4(C)C.

What is the InChIKey of [(1R,2S,5R,7R,14S,16S,17S,18S)-2-acetyloxy-14,16-dihydroxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate?

The InChIKey is RGYUGRKUZRTUNV-IWVNULRZSA-N. The full InChI is InChI=1S/C29H34N2O8/c1-14-17(33)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5)18(11-19-28(22,13-37-19)39-15(2)32)30-31-23(27)21(34)20(14)26(29,3)4/h6-10,17-19,22,24,30,33,36H,11-13H2,1-5H3/t17-,18+,19+,22-,24-,27+,28-,29+/m0/s1.

What are the key properties of [(1R,2S,5R,7R,14S,16S,17S,18S)-2-acetyloxy-14,16-dihydroxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate?

[(1R,2S,5R,7R,14S,16S,17S,18S)-2-acetyloxy-14,16-dihydroxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate has a molecular weight of 538.60 g/mol, XLogP of 1.69, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R,7R,14S,16S,17S,18S)-2-acetyloxy-14,16-dihydroxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate is sourced from PubChem (CID 102002978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).