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

C39H49FN2O13 — CID 91604641

About 4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-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-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate (PubChem CID 91604641) has the molecular formula C39H49FN2O13 and a molecular weight of 772.82 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-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-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-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate
• PubChem CID: 91604641
• Molecular Formula: C39H49FN2O13
• Molecular Weight: 772.82 g/mol
• Exact Mass: 772.32
• IUPAC Name: 4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate
• SMILES: CCC(=O)O[C@]1(C(=O)COC(=O)Oc2ccc(C[C@H](N)C(=O)OCCCCO[N+](=O)[O-])cc2)[C@@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C39H49FN2O13/c1-5-33(46)55-39(23(2)18-29-28-13-10-25-20-26(43)14-15-36(25,3)38(28,40)31(44)21-37(29,39)4)32(45)22-52-35(48)54-27-11-8-24(9-12-27)19-30(41)34(47)51-16-6-7-17-53-42(49)50/h8-12,14-15,23,28-31,44H,5-7,13,16-22,41H2,1-4H3/t23-,28-,29-,30-,31-,36-,37-,38-,39-/m0/s1
• InChIKey: ISAJSXGKRWUDIY-FXQYQBBYSA-N
• XLogP: 4.48
• TPSA: 220.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.82
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-2-amino-3-[4-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-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-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate (CID 91604641) is 4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-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-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-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-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate is CCC(=O)O[C@]1(C(=O)COC(=O)Oc2ccc(C[C@H](N)C(=O)OCCCCO[N+](=O)[O-])cc2)[C@@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.

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

The InChIKey is ISAJSXGKRWUDIY-FXQYQBBYSA-N. The full InChI is InChI=1S/C39H49FN2O13/c1-5-33(46)55-39(23(2)18-29-28-13-10-25-20-26(43)14-15-36(25,3)38(28,40)31(44)21-37(29,39)4)32(45)22-52-35(48)54-27-11-8-24(9-12-27)19-30(41)34(47)51-16-6-7-17-53-42(49)50/h8-12,14-15,23,28-31,44H,5-7,13,16-22,41H2,1-4H3/t23-,28-,29-,30-,31-,36-,37-,38-,39-/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-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-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-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate has a molecular weight of 772.82 g/mol, XLogP of 4.48, 15 rotatable bonds, 2 hydrogen bond donors, and 14 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-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate is sourced from PubChem (CID 91604641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).