2-[4-[2-[2-[(4R,8S,9S,11S,13R,19S)-19-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-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-(nitrooxymethyl)benzoate

C40H50FN3O12 — CID 10197297

About 2-[4-[2-[2-[(4R,8S,9S,11S,13R,19S)-19-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-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-(nitrooxymethyl)benzoate

2-[4-[2-[2-[(4R,8S,9S,11S,13R,19S)-19-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-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-(nitrooxymethyl)benzoate (PubChem CID 10197297) has the molecular formula C40H50FN3O12 and a molecular weight of 783.85 g/mol. Its IUPAC name is 2-[4-[2-[2-[(4R,8S,9S,11S,13R,19S)-19-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-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-(nitrooxymethyl)benzoate.

Molecular Properties

• Compound Name: 2-[4-[2-[2-[(4R,8S,9S,11S,13R,19S)-19-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-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-(nitrooxymethyl)benzoate
• PubChem CID: 10197297
• Molecular Formula: C40H50FN3O12
• Molecular Weight: 783.85 g/mol
• Exact Mass: 783.34
• IUPAC Name: 2-[4-[2-[2-[(4R,8S,9S,11S,13R,19S)-19-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-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-(nitrooxymethyl)benzoate
• SMILES: CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)C4C(O)C[C@]3(C)[C@]2(C(=O)COC(=O)CN2CCN(CCOC(=O)c3ccc(CO[N+](=O)[O-])cc3)CC2)O1
• InChI: InChI=1S/C40H50FN3O12/c1-37(2)55-33-19-28-27-18-30(41)29-17-26(45)9-10-38(29,3)35(27)31(46)20-39(28,4)40(33,56-37)32(47)23-53-34(48)21-43-13-11-42(12-14-43)15-16-52-36(49)25-7-5-24(6-8-25)22-54-44(50)51/h5-10,17,27-28,30-31,33,35,46H,11-16,18-23H2,1-4H3/t27?,28?,30-,31?,33+,35?,38-,39-,40+/m0/s1
• InChIKey: ARWYJHWIFFUUBC-ZNKVJHBASA-N
• XLogP: 3.01
• TPSA: 184.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.85
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[4-[2-[2-[(4R,8S,9S,11S,13R,19S)-19-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-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-(nitrooxymethyl)benzoate?

The IUPAC name of 2-[4-[2-[2-[(4R,8S,9S,11S,13R,19S)-19-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-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-(nitrooxymethyl)benzoate (CID 10197297) is 2-[4-[2-[2-[(4R,8S,9S,11S,13R,19S)-19-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-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-(nitrooxymethyl)benzoate.

What is the SMILES notation for 2-[4-[2-[2-[(4R,8S,9S,11S,13R,19S)-19-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-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-(nitrooxymethyl)benzoate?

The canonical SMILES for 2-[4-[2-[2-[(4R,8S,9S,11S,13R,19S)-19-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-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-(nitrooxymethyl)benzoate is CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)C4C(O)C[C@]3(C)[C@]2(C(=O)COC(=O)CN2CCN(CCOC(=O)c3ccc(CO[N+](=O)[O-])cc3)CC2)O1.

What is the InChIKey of 2-[4-[2-[2-[(4R,8S,9S,11S,13R,19S)-19-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-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-(nitrooxymethyl)benzoate?

The InChIKey is ARWYJHWIFFUUBC-ZNKVJHBASA-N. The full InChI is InChI=1S/C40H50FN3O12/c1-37(2)55-33-19-28-27-18-30(41)29-17-26(45)9-10-38(29,3)35(27)31(46)20-39(28,4)40(33,56-37)32(47)23-53-34(48)21-43-13-11-42(12-14-43)15-16-52-36(49)25-7-5-24(6-8-25)22-54-44(50)51/h5-10,17,27-28,30-31,33,35,46H,11-16,18-23H2,1-4H3/t27?,28?,30-,31?,33+,35?,38-,39-,40+/m0/s1.

What are the key properties of 2-[4-[2-[2-[(4R,8S,9S,11S,13R,19S)-19-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-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-(nitrooxymethyl)benzoate?

2-[4-[2-[2-[(4R,8S,9S,11S,13R,19S)-19-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-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-(nitrooxymethyl)benzoate has a molecular weight of 783.85 g/mol, XLogP of 3.01, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[(4R,8S,9S,11S,13R,19S)-19-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-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-(nitrooxymethyl)benzoate is sourced from PubChem (CID 10197297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).