4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-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] 1-O-(4-nitrooxybutyl) 2-(acetyloxyamino)butanedioate

C35H47ClN2O14 — CID 25260142

About 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-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] 1-O-(4-nitrooxybutyl) 2-(acetyloxyamino)butanedioate

4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-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] 1-O-(4-nitrooxybutyl) 2-(acetyloxyamino)butanedioate (PubChem CID 25260142) has the molecular formula C35H47ClN2O14 and a molecular weight of 755.21 g/mol. Its IUPAC name is 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-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] 1-O-(4-nitrooxybutyl) 2-(acetyloxyamino)butanedioate.

Molecular Properties

• Compound Name: 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-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] 1-O-(4-nitrooxybutyl) 2-(acetyloxyamino)butanedioate
• PubChem CID: 25260142
• Molecular Formula: C35H47ClN2O14
• Molecular Weight: 755.21 g/mol
• Exact Mass: 754.27
• IUPAC Name: 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-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] 1-O-(4-nitrooxybutyl) 2-(acetyloxyamino)butanedioate
• SMILES: CCC(=O)O[C@]1(C(=O)COC(=O)CC(NOC(C)=O)C(=O)OCCCCO[N+](=O)[O-])[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C35H47ClN2O14/c1-6-29(43)51-35(28(42)19-49-30(44)17-26(37-52-21(3)39)31(45)48-13-7-8-14-50-38(46)47)20(2)15-25-24-10-9-22-16-23(40)11-12-32(22,4)34(24,36)27(41)18-33(25,35)5/h11-12,16,20,24-27,37,41H,6-10,13-15,17-19H2,1-5H3/t20-,24?,25?,26?,27-,32-,33-,34-,35-/m0/s1
• InChIKey: PCLAYSXCVNHUSV-FAAWUNKQSA-N
• XLogP: 3.03
• TPSA: 223.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.21
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-[(9R,10S,11S,13S,16S,17R)-9-chloro-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] 1-O-(4-nitrooxybutyl) 2-(acetyloxyamino)butanedioate?

The IUPAC name of 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-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] 1-O-(4-nitrooxybutyl) 2-(acetyloxyamino)butanedioate (CID 25260142) is 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-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] 1-O-(4-nitrooxybutyl) 2-(acetyloxyamino)butanedioate.

What is the SMILES notation for 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-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] 1-O-(4-nitrooxybutyl) 2-(acetyloxyamino)butanedioate?

The canonical SMILES for 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-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] 1-O-(4-nitrooxybutyl) 2-(acetyloxyamino)butanedioate is CCC(=O)O[C@]1(C(=O)COC(=O)CC(NOC(C)=O)C(=O)OCCCCO[N+](=O)[O-])[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C.

What is the InChIKey of 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-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] 1-O-(4-nitrooxybutyl) 2-(acetyloxyamino)butanedioate?

The InChIKey is PCLAYSXCVNHUSV-FAAWUNKQSA-N. The full InChI is InChI=1S/C35H47ClN2O14/c1-6-29(43)51-35(28(42)19-49-30(44)17-26(37-52-21(3)39)31(45)48-13-7-8-14-50-38(46)47)20(2)15-25-24-10-9-22-16-23(40)11-12-32(22,4)34(24,36)27(41)18-33(25,35)5/h11-12,16,20,24-27,37,41H,6-10,13-15,17-19H2,1-5H3/t20-,24?,25?,26?,27-,32-,33-,34-,35-/m0/s1.

What are the key properties of 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-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] 1-O-(4-nitrooxybutyl) 2-(acetyloxyamino)butanedioate?

4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-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] 1-O-(4-nitrooxybutyl) 2-(acetyloxyamino)butanedioate has a molecular weight of 755.21 g/mol, XLogP of 3.03, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-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] 1-O-(4-nitrooxybutyl) 2-(acetyloxyamino)butanedioate is sourced from PubChem (CID 25260142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).