4-nitrooxybutyl (2S)-3-[2-[(4S,8R,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-oxoethoxy]carbonyloxy-2-(6-nitrooxyhexanoylamino)propanoate

C38H52FN3O17 — CID 25258290

About 4-nitrooxybutyl (2S)-3-[2-[(4S,8R,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-oxoethoxy]carbonyloxy-2-(6-nitrooxyhexanoylamino)propanoate

4-nitrooxybutyl (2S)-3-[2-[(4S,8R,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-oxoethoxy]carbonyloxy-2-(6-nitrooxyhexanoylamino)propanoate (PubChem CID 25258290) has the molecular formula C38H52FN3O17 and a molecular weight of 841.84 g/mol. Its IUPAC name is 4-nitrooxybutyl (2S)-3-[2-[(4S,8R,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-oxoethoxy]carbonyloxy-2-(6-nitrooxyhexanoylamino)propanoate.

Molecular Properties

• Compound Name: 4-nitrooxybutyl (2S)-3-[2-[(4S,8R,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-oxoethoxy]carbonyloxy-2-(6-nitrooxyhexanoylamino)propanoate
• PubChem CID: 25258290
• Molecular Formula: C38H52FN3O17
• Molecular Weight: 841.84 g/mol
• Exact Mass: 841.33
• IUPAC Name: 4-nitrooxybutyl (2S)-3-[2-[(4S,8R,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-oxoethoxy]carbonyloxy-2-(6-nitrooxyhexanoylamino)propanoate
• SMILES: CC1(C)O[C@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)COC(=O)OC[C@H](NC(=O)CCCCCO[N+](=O)[O-])C(=O)OCCCCO[N+](=O)[O-])O1
• InChI: InChI=1S/C38H52FN3O17/c1-34(2)58-30-19-26-25-12-11-23-18-24(43)13-14-35(23,3)37(25,39)28(44)20-36(26,4)38(30,59-34)29(45)22-55-33(48)54-21-27(32(47)53-15-8-9-17-57-42(51)52)40-31(46)10-6-5-7-16-56-41(49)50/h13-14,18,25-28,30,44H,5-12,15-17,19-22H2,1-4H3,(H,40,46)/t25?,26?,27-,28-,30-,35-,36-,37-,38-/m0/s1
• InChIKey: WQLUZEDRBOMSIL-PNCUJYMMSA-N
• XLogP: 3.36
• TPSA: 268.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.84
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-nitrooxybutyl (2S)-3-[2-[(4S,8R,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-oxoethoxy]carbonyloxy-2-(6-nitrooxyhexanoylamino)propanoate?

The IUPAC name of 4-nitrooxybutyl (2S)-3-[2-[(4S,8R,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-oxoethoxy]carbonyloxy-2-(6-nitrooxyhexanoylamino)propanoate (CID 25258290) is 4-nitrooxybutyl (2S)-3-[2-[(4S,8R,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-oxoethoxy]carbonyloxy-2-(6-nitrooxyhexanoylamino)propanoate.

What is the SMILES notation for 4-nitrooxybutyl (2S)-3-[2-[(4S,8R,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-oxoethoxy]carbonyloxy-2-(6-nitrooxyhexanoylamino)propanoate?

The canonical SMILES for 4-nitrooxybutyl (2S)-3-[2-[(4S,8R,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-oxoethoxy]carbonyloxy-2-(6-nitrooxyhexanoylamino)propanoate is CC1(C)O[C@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)COC(=O)OC[C@H](NC(=O)CCCCCO[N+](=O)[O-])C(=O)OCCCCO[N+](=O)[O-])O1.

What is the InChIKey of 4-nitrooxybutyl (2S)-3-[2-[(4S,8R,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-oxoethoxy]carbonyloxy-2-(6-nitrooxyhexanoylamino)propanoate?

The InChIKey is WQLUZEDRBOMSIL-PNCUJYMMSA-N. The full InChI is InChI=1S/C38H52FN3O17/c1-34(2)58-30-19-26-25-12-11-23-18-24(43)13-14-35(23,3)37(25,39)28(44)20-36(26,4)38(30,59-34)29(45)22-55-33(48)54-21-27(32(47)53-15-8-9-17-57-42(51)52)40-31(46)10-6-5-7-16-56-41(49)50/h13-14,18,25-28,30,44H,5-12,15-17,19-22H2,1-4H3,(H,40,46)/t25?,26?,27-,28-,30-,35-,36-,37-,38-/m0/s1.

What are the key properties of 4-nitrooxybutyl (2S)-3-[2-[(4S,8R,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-oxoethoxy]carbonyloxy-2-(6-nitrooxyhexanoylamino)propanoate?

4-nitrooxybutyl (2S)-3-[2-[(4S,8R,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-oxoethoxy]carbonyloxy-2-(6-nitrooxyhexanoylamino)propanoate has a molecular weight of 841.84 g/mol, XLogP of 3.36, 20 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrooxybutyl (2S)-3-[2-[(4S,8R,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-oxoethoxy]carbonyloxy-2-(6-nitrooxyhexanoylamino)propanoate is sourced from PubChem (CID 25258290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).