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

C33H42F2N4O18 — CID 44634444

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

4-O-[2-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate (PubChem CID 44634444) has the molecular formula C33H42F2N4O18 and a molecular weight of 820.70 g/mol. Its IUPAC name is 4-O-[2-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate.

Molecular Properties

• Compound Name: 4-O-[2-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate
• PubChem CID: 44634444
• Molecular Formula: C33H42F2N4O18
• Molecular Weight: 820.70 g/mol
• Exact Mass: 820.25
• IUPAC Name: 4-O-[2-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate
• SMILES: C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)CC(N)C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
• InChI: InChI=1S/C33H42F2N4O18/c1-17-9-20-21-11-23(34)22-10-18(40)6-7-30(22,2)32(21,35)25(41)13-31(20,3)33(17,56-27(43)5-4-8-54-37(46)47)26(42)16-52-28(44)12-24(36)29(45)53-14-19(57-39(50)51)15-55-38(48)49/h6-7,10,17,19-21,23-25,41H,4-5,8-9,11-16,36H2,1-3H3/t17-,19?,20?,21?,23+,24?,25+,30+,31+,32+,33+/m1/s1
• InChIKey: LRMYDRXXGXWKMV-SUEPHVDPSA-N
• XLogP: 0.98
• TPSA: 316.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.70
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

The IUPAC name of 4-O-[2-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate (CID 44634444) is 4-O-[2-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate.

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

The canonical SMILES for 4-O-[2-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate is C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)CC(N)C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-].

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

The InChIKey is LRMYDRXXGXWKMV-SUEPHVDPSA-N. The full InChI is InChI=1S/C33H42F2N4O18/c1-17-9-20-21-11-23(34)22-10-18(40)6-7-30(22,2)32(21,35)25(41)13-31(20,3)33(17,56-27(43)5-4-8-54-37(46)47)26(42)16-52-28(44)12-24(36)29(45)53-14-19(57-39(50)51)15-55-38(48)49/h6-7,10,17,19-21,23-25,41H,4-5,8-9,11-16,36H2,1-3H3/t17-,19?,20?,21?,23+,24?,25+,30+,31+,32+,33+/m1/s1.

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

4-O-[2-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate has a molecular weight of 820.70 g/mol, XLogP of 0.98, 19 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate is sourced from PubChem (CID 44634444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).