1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminobutanedioate

C32H42FN3O15 — CID 25152951

About 1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminobutanedioate

1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminobutanedioate (PubChem CID 25152951) has the molecular formula C32H42FN3O15 and a molecular weight of 727.69 g/mol. Its IUPAC name is 1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminobutanedioate.

Molecular Properties

• Compound Name: 1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminobutanedioate
• PubChem CID: 25152951
• Molecular Formula: C32H42FN3O15
• Molecular Weight: 727.69 g/mol
• Exact Mass: 727.26
• IUPAC Name: 1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminobutanedioate
• SMILES: CCC(=O)O[C@]1(C(=O)COC(=O)CC(N)C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-])[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C32H42FN3O15/c1-5-26(40)50-32(25(39)16-47-27(41)12-23(34)28(42)48-14-20(51-36(45)46)15-49-35(43)44)17(2)10-22-21-7-6-18-11-19(37)8-9-29(18,3)31(21,33)24(38)13-30(22,32)4/h8-9,11,17,20-24,38H,5-7,10,12-16,34H2,1-4H3/t17-,20?,21?,22?,23?,24-,29-,30-,31-,32-/m0/s1
• InChIKey: DNHFYYZIBUTLQD-KMEPIFMYSA-N
• XLogP: 1.45
• TPSA: 264.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.69
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminobutanedioate?

The IUPAC name of 1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminobutanedioate (CID 25152951) is 1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminobutanedioate.

What is the SMILES notation for 1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminobutanedioate?

The canonical SMILES for 1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminobutanedioate is CCC(=O)O[C@]1(C(=O)COC(=O)CC(N)C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-])[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.

What is the InChIKey of 1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminobutanedioate?

The InChIKey is DNHFYYZIBUTLQD-KMEPIFMYSA-N. The full InChI is InChI=1S/C32H42FN3O15/c1-5-26(40)50-32(25(39)16-47-27(41)12-23(34)28(42)48-14-20(51-36(45)46)15-49-35(43)44)17(2)10-22-21-7-6-18-11-19(37)8-9-29(18,3)31(21,33)24(38)13-30(22,32)4/h8-9,11,17,20-24,38H,5-7,10,12-16,34H2,1-4H3/t17-,20?,21?,22?,23?,24-,29-,30-,31-,32-/m0/s1.

What are the key properties of 1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminobutanedioate?

1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminobutanedioate has a molecular weight of 727.69 g/mol, XLogP of 1.45, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminobutanedioate is sourced from PubChem (CID 25152951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).