(1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid

C33H38FNO8 — CID 90753024

About (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid

(1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid (PubChem CID 90753024) has the molecular formula C33H38FNO8 and a molecular weight of 595.66 g/mol. Its IUPAC name is (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid
• PubChem CID: 90753024
• Molecular Formula: C33H38FNO8
• Molecular Weight: 595.66 g/mol
• Exact Mass: 595.26
• IUPAC Name: (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid
• SMILES: C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]2(C)[C@@]1(OC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)O
• InChI: InChI=1S/C33H38FNO8/c1-17-13-21-22-15-24(34)23-14-20(36)11-12-30(23,5)33(22)25(41-33)16-31(21,6)32(17,27(38)39)42-26(37)18-7-9-19(10-8-18)35-28(40)43-29(2,3)4/h7-12,14,17,21-22,24-25H,13,15-16H2,1-6H3,(H,35,40)(H,38,39)/t17-,21?,22?,24+,25+,30+,31+,32+,33-/m1/s1
• InChIKey: LSXDJAWUZCGEQK-MCSIUXMHSA-N
• XLogP: 5.65
• TPSA: 131.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.66
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid?

The IUPAC name of (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid (CID 90753024) is (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid.

What is the SMILES notation for (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid?

The canonical SMILES for (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid is C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]2(C)[C@@]1(OC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)O.

What is the InChIKey of (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid?

The InChIKey is LSXDJAWUZCGEQK-MCSIUXMHSA-N. The full InChI is InChI=1S/C33H38FNO8/c1-17-13-21-22-15-24(34)23-14-20(36)11-12-30(23,5)33(22)25(41-33)16-31(21,6)32(17,27(38)39)42-26(37)18-7-9-19(10-8-18)35-28(40)43-29(2,3)4/h7-12,14,17,21-22,24-25H,13,15-16H2,1-6H3,(H,35,40)(H,38,39)/t17-,21?,22?,24+,25+,30+,31+,32+,33-/m1/s1.

What are the key properties of (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid?

(1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid has a molecular weight of 595.66 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid is sourced from PubChem (CID 90753024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).