3-O-tert-butyl 2-O-(2,3-dinitrooxypropyl) 1-O-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propane-1,2,3-tricarboxylate

C37H49FN2O17 — CID 159309277

About 3-O-tert-butyl 2-O-(2,3-dinitrooxypropyl) 1-O-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propane-1,2,3-tricarboxylate

3-O-tert-butyl 2-O-(2,3-dinitrooxypropyl) 1-O-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propane-1,2,3-tricarboxylate (PubChem CID 159309277) has the molecular formula C37H49FN2O17 and a molecular weight of 812.79 g/mol. Its IUPAC name is 3-O-tert-butyl 2-O-(2,3-dinitrooxypropyl) 1-O-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propane-1,2,3-tricarboxylate.

Molecular Properties

• Compound Name: 3-O-tert-butyl 2-O-(2,3-dinitrooxypropyl) 1-O-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propane-1,2,3-tricarboxylate
• PubChem CID: 159309277
• Molecular Formula: C37H49FN2O17
• Molecular Weight: 812.79 g/mol
• Exact Mass: 812.30
• IUPAC Name: 3-O-tert-butyl 2-O-(2,3-dinitrooxypropyl) 1-O-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propane-1,2,3-tricarboxylate
• SMILES: CC(C)(C)OC(=O)CC(CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C)C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
• InChI: InChI=1S/C37H49FN2O17/c1-32(2,3)55-30(45)13-20(31(46)52-17-23(56-40(49)50)18-53-39(47)48)12-29(44)51-19-27(43)37-28(54-33(4,5)57-37)15-25-24-9-8-21-14-22(41)10-11-34(21,6)36(24,38)26(42)16-35(25,37)7/h10-11,14,20,23-26,28,42H,8-9,12-13,15-19H2,1-7H3/t20?,23?,24?,25?,26-,28+,34-,35-,36-,37+/m0/s1
• InChIKey: LCICHJMKVWGWEX-HGKPGBDSSA-N
• XLogP: 3.04
• TPSA: 256.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.79
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 2-O-(2,3-dinitrooxypropyl) 1-O-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propane-1,2,3-tricarboxylate?

The IUPAC name of 3-O-tert-butyl 2-O-(2,3-dinitrooxypropyl) 1-O-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propane-1,2,3-tricarboxylate (CID 159309277) is 3-O-tert-butyl 2-O-(2,3-dinitrooxypropyl) 1-O-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propane-1,2,3-tricarboxylate.

What is the SMILES notation for 3-O-tert-butyl 2-O-(2,3-dinitrooxypropyl) 1-O-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propane-1,2,3-tricarboxylate?

The canonical SMILES for 3-O-tert-butyl 2-O-(2,3-dinitrooxypropyl) 1-O-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propane-1,2,3-tricarboxylate is CC(C)(C)OC(=O)CC(CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C)C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-].

What is the InChIKey of 3-O-tert-butyl 2-O-(2,3-dinitrooxypropyl) 1-O-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propane-1,2,3-tricarboxylate?

The InChIKey is LCICHJMKVWGWEX-HGKPGBDSSA-N. The full InChI is InChI=1S/C37H49FN2O17/c1-32(2,3)55-30(45)13-20(31(46)52-17-23(56-40(49)50)18-53-39(47)48)12-29(44)51-19-27(43)37-28(54-33(4,5)57-37)15-25-24-9-8-21-14-22(41)10-11-34(21,6)36(24,38)26(42)16-35(25,37)7/h10-11,14,20,23-26,28,42H,8-9,12-13,15-19H2,1-7H3/t20?,23?,24?,25?,26-,28+,34-,35-,36-,37+/m0/s1.

What are the key properties of 3-O-tert-butyl 2-O-(2,3-dinitrooxypropyl) 1-O-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propane-1,2,3-tricarboxylate?

3-O-tert-butyl 2-O-(2,3-dinitrooxypropyl) 1-O-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propane-1,2,3-tricarboxylate has a molecular weight of 812.79 g/mol, XLogP of 3.04, 15 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-tert-butyl 2-O-(2,3-dinitrooxypropyl) 1-O-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propane-1,2,3-tricarboxylate is sourced from PubChem (CID 159309277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).