4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate

C36H45FN2O12 — CID 25257626

About 4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate

4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate (PubChem CID 25257626) has the molecular formula C36H45FN2O12 and a molecular weight of 716.76 g/mol. Its IUPAC name is 4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate.

Molecular Properties

• Compound Name: 4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate
• PubChem CID: 25257626
• Molecular Formula: C36H45FN2O12
• Molecular Weight: 716.76 g/mol
• Exact Mass: 716.30
• IUPAC Name: 4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate
• SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)Oc1ccc(C[C@H](N)C(=O)OCCCCO[N+](=O)[O-])cc1
• InChI: InChI=1S/C36H45FN2O12/c1-21-16-27-26-11-8-23-18-24(40)12-13-33(23,2)35(26,37)29(41)19-34(27,3)36(21,45)30(42)20-49-32(44)51-25-9-6-22(7-10-25)17-28(38)31(43)48-14-4-5-15-50-39(46)47/h6-7,9-10,12-13,18,21,26-29,41,45H,4-5,8,11,14-17,19-20,38H2,1-3H3/t21-,26-,27-,28-,29-,33-,34-,35-,36-/m0/s1
• InChIKey: CXYXRUVVAHPVDC-YNPCANKVSA-N
• XLogP: 3.52
• TPSA: 214.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.76
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate?

The IUPAC name of 4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate (CID 25257626) is 4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate.

What is the SMILES notation for 4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate?

The canonical SMILES for 4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate is C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)Oc1ccc(C[C@H](N)C(=O)OCCCCO[N+](=O)[O-])cc1.

What is the InChIKey of 4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate?

The InChIKey is CXYXRUVVAHPVDC-YNPCANKVSA-N. The full InChI is InChI=1S/C36H45FN2O12/c1-21-16-27-26-11-8-23-18-24(40)12-13-33(23,2)35(26,37)29(41)19-34(27,3)36(21,45)30(42)20-49-32(44)51-25-9-6-22(7-10-25)17-28(38)31(43)48-14-4-5-15-50-39(46)47/h6-7,9-10,12-13,18,21,26-29,41,45H,4-5,8,11,14-17,19-20,38H2,1-3H3/t21-,26-,27-,28-,29-,33-,34-,35-,36-/m0/s1.

What are the key properties of 4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate?

4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate has a molecular weight of 716.76 g/mol, XLogP of 3.52, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate is sourced from PubChem (CID 25257626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).