[(5S,9R,13R,14S)-20-methoxy-4,18-bis(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate

C34H42O11 — CID 91211797

About [(5S,9R,13R,14S)-20-methoxy-4,18-bis(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate

[(5S,9R,13R,14S)-20-methoxy-4,18-bis(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate (PubChem CID 91211797) has the molecular formula C34H42O11 and a molecular weight of 626.70 g/mol. Its IUPAC name is [(5S,9R,13R,14S)-20-methoxy-4,18-bis(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate.

Molecular Properties

• Compound Name: [(5S,9R,13R,14S)-20-methoxy-4,18-bis(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate
• PubChem CID: 91211797
• Molecular Formula: C34H42O11
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.27
• IUPAC Name: [(5S,9R,13R,14S)-20-methoxy-4,18-bis(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate
• SMILES: COCOc1cc(OC)cc2c1C(=O)O[C@@H](C)[C@H](C)C=CC(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1C(OCOC)C=C2
• InChI: InChI=1S/C34H42O11/c1-21-13-15-27(43-32(35)23-11-9-8-10-12-23)31-30(44-34(3,4)45-31)26(40-19-37-5)16-14-24-17-25(39-7)18-28(41-20-38-6)29(24)33(36)42-22(21)2/h8-18,21-22,26-27,30-31H,19-20H2,1-7H3/t21-,22+,26?,27?,30+,31-/m1/s1
• InChIKey: MRDXDPFEQSXFAQ-OYYACGALSA-N
• XLogP: 5.18
• TPSA: 117.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.70
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S,9R,13R,14S)-20-methoxy-4,18-bis(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?

The IUPAC name of [(5S,9R,13R,14S)-20-methoxy-4,18-bis(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate (CID 91211797) is [(5S,9R,13R,14S)-20-methoxy-4,18-bis(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate.

What is the SMILES notation for [(5S,9R,13R,14S)-20-methoxy-4,18-bis(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?

The canonical SMILES for [(5S,9R,13R,14S)-20-methoxy-4,18-bis(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate is COCOc1cc(OC)cc2c1C(=O)O[C@@H](C)[C@H](C)C=CC(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1C(OCOC)C=C2.

What is the InChIKey of [(5S,9R,13R,14S)-20-methoxy-4,18-bis(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?

The InChIKey is MRDXDPFEQSXFAQ-OYYACGALSA-N. The full InChI is InChI=1S/C34H42O11/c1-21-13-15-27(43-32(35)23-11-9-8-10-12-23)31-30(44-34(3,4)45-31)26(40-19-37-5)16-14-24-17-25(39-7)18-28(41-20-38-6)29(24)33(36)42-22(21)2/h8-18,21-22,26-27,30-31H,19-20H2,1-7H3/t21-,22+,26?,27?,30+,31-/m1/s1.

What are the key properties of [(5S,9R,13R,14S)-20-methoxy-4,18-bis(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?

[(5S,9R,13R,14S)-20-methoxy-4,18-bis(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate has a molecular weight of 626.70 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,9R,13R,14S)-20-methoxy-4,18-bis(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate is sourced from PubChem (CID 91211797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).