4-O-[2-[(1S,2S,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] 1-O-prop-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

C36H48FNO11 — CID 59274994

About 4-O-[2-[(1S,2S,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] 1-O-prop-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

4-O-[2-[(1S,2S,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] 1-O-prop-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 59274994) has the molecular formula C36H48FNO11 and a molecular weight of 689.77 g/mol. Its IUPAC name is 4-O-[2-[(1S,2S,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] 1-O-prop-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

• Compound Name: 4-O-[2-[(1S,2S,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] 1-O-prop-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
• PubChem CID: 59274994
• Molecular Formula: C36H48FNO11
• Molecular Weight: 689.77 g/mol
• Exact Mass: 689.32
• IUPAC Name: 4-O-[2-[(1S,2S,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] 1-O-prop-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
• SMILES: C=CCOC(=O)C(CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C36H48FNO11/c1-9-14-45-29(43)24(38-30(44)48-31(2,3)4)17-28(42)46-19-26(41)36-27(47-32(5,6)49-36)16-23-22-11-10-20-15-21(39)12-13-33(20,7)35(22,37)25(40)18-34(23,36)8/h9,12-13,15,22-25,27,40H,1,10-11,14,16-19H2,2-8H3,(H,38,44)/t22-,23-,24?,25-,27+,33-,34-,35-,36+/m0/s1
• InChIKey: JNGFMHJEPZIOFQ-IBGPOWNHSA-N
• XLogP: 3.98
• TPSA: 163.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.77
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[(1S,2S,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] 1-O-prop-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?

The IUPAC name of 4-O-[2-[(1S,2S,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] 1-O-prop-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 59274994) is 4-O-[2-[(1S,2S,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] 1-O-prop-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

What is the SMILES notation for 4-O-[2-[(1S,2S,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] 1-O-prop-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?

The canonical SMILES for 4-O-[2-[(1S,2S,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] 1-O-prop-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is C=CCOC(=O)C(CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C)NC(=O)OC(C)(C)C.

What is the InChIKey of 4-O-[2-[(1S,2S,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] 1-O-prop-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?

The InChIKey is JNGFMHJEPZIOFQ-IBGPOWNHSA-N. The full InChI is InChI=1S/C36H48FNO11/c1-9-14-45-29(43)24(38-30(44)48-31(2,3)4)17-28(42)46-19-26(41)36-27(47-32(5,6)49-36)16-23-22-11-10-20-15-21(39)12-13-33(20,7)35(22,37)25(40)18-34(23,36)8/h9,12-13,15,22-25,27,40H,1,10-11,14,16-19H2,2-8H3,(H,38,44)/t22-,23-,24?,25-,27+,33-,34-,35-,36+/m0/s1.

What are the key properties of 4-O-[2-[(1S,2S,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] 1-O-prop-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?

4-O-[2-[(1S,2S,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] 1-O-prop-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate has a molecular weight of 689.77 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-[(1S,2S,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] 1-O-prop-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 59274994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).