4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(4-nitrooxybutyl) 2-(acetyloxyamino)butanedioate

C32H43ClN2O13 — CID 25257154

About 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-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-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(4-nitrooxybutyl) 2-(acetyloxyamino)butanedioate (PubChem CID 25257154) has the molecular formula C32H43ClN2O13 and a molecular weight of 699.15 g/mol. Its IUPAC name is 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-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-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(4-nitrooxybutyl) 2-(acetyloxyamino)butanedioate
• PubChem CID: 25257154
• Molecular Formula: C32H43ClN2O13
• Molecular Weight: 699.15 g/mol
• Exact Mass: 698.25
• IUPAC Name: 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(4-nitrooxybutyl) 2-(acetyloxyamino)butanedioate
• SMILES: CC(=O)ONC(CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C)C(=O)OCCCCO[N+](=O)[O-]
• InChI: InChI=1S/C32H43ClN2O13/c1-18-13-23-22-8-7-20-14-21(37)9-10-29(20,3)31(22,33)25(38)16-30(23,4)32(18,42)26(39)17-46-27(40)15-24(34-48-19(2)36)28(41)45-11-5-6-12-47-35(43)44/h9-10,14,18,22-25,34,38,42H,5-8,11-13,15-17H2,1-4H3/t18-,22?,23?,24?,25-,29-,30-,31-,32-/m0/s1
• InChIKey: FFNDHBYZYIOGFW-PGSYODHASA-N
• XLogP: 2.07
• TPSA: 217.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.15
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
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': '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-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-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-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(4-nitrooxybutyl) 2-(acetyloxyamino)butanedioate (CID 25257154) is 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-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-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-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-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(4-nitrooxybutyl) 2-(acetyloxyamino)butanedioate is CC(=O)ONC(CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C)C(=O)OCCCCO[N+](=O)[O-].

What is the InChIKey of 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-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 FFNDHBYZYIOGFW-PGSYODHASA-N. The full InChI is InChI=1S/C32H43ClN2O13/c1-18-13-23-22-8-7-20-14-21(37)9-10-29(20,3)31(22,33)25(38)16-30(23,4)32(18,42)26(39)17-46-27(40)15-24(34-48-19(2)36)28(41)45-11-5-6-12-47-35(43)44/h9-10,14,18,22-25,34,38,42H,5-8,11-13,15-17H2,1-4H3/t18-,22?,23?,24?,25-,29-,30-,31-,32-/m0/s1.

What are the key properties of 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-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-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-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 699.15 g/mol, XLogP of 2.07, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-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 25257154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).