[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate

C26H34ClNO9 — CID 44633243

IUPAC[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
SMILESC[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)CO
InChIInChI=1S/C26H34ClNO9/c1-15-11-19-18-7-6-16-12-17(30)8-9-23(16,2)25(18,27)20(31)13-24(19,3)26(15,21(32)14-29)37-22(33)5-4-10-36-28(34)35/h8-9,12,15,18-20,29,31H,4-7,10-11,13-14H2,1-3H3/t15-,18?,19?,20-,23-,24-,25-,26-/m0/s1
InChIKeyMAARDXHMZMQJHX-UTJMBMSVSA-N
MW540.01 g/mol
LogP2.70
Rot. Bonds8

About [(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate

[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate (PubChem CID 44633243) has the molecular formula C26H34ClNO9 and a molecular weight of 540.01 g/mol. Its IUPAC name is [(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate.

Molecular Properties

Compound Name[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
PubChem CID44633243
Molecular FormulaC26H34ClNO9
Molecular Weight540.01 g/mol
Exact Mass539.19
IUPAC Name[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
SMILESC[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)CO
InChIInChI=1S/C26H34ClNO9/c1-15-11-19-18-7-6-16-12-17(30)8-9-23(16,2)25(18,27)20(31)13-24(19,3)26(15,21(32)14-29)37-22(33)5-4-10-36-28(34)35/h8-9,12,15,18-20,29,31H,4-7,10-11,13-14H2,1-3H3/t15-,18?,19?,20-,23-,24-,25-,26-/m0/s1
InChIKeyMAARDXHMZMQJHX-UTJMBMSVSA-N
XLogP2.70
TPSA153.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.01
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze [(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(9R,10S,13S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2,2,3,3,3-pentadeuteriopropanoate
CID 171036592
[(8S,9R,10S,13S,14S,17R)-17-(2-butanoyloxyacetyl)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 70348881
[(16R,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
CID 143936682
[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
CID 44632893
4-O-[2-[(8S,9R,10S,11S,13S,14S,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-acetamidobutanedioate
CID 59190026
[(11S,16S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 12877435
[(8S,9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 76973521
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
[(8S,9R,10S,11S,13S,14R,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 125181195
[2-[(8S,9S,10S,13S,14S,17S)-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] propanoate
CID 129010238
[2-[(8S,9R,10S,11S,13S,14S,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] propanoate
CID 21700
[2-[(8S,9R,10S,11S,13S,14S,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] propanoate
CID 87063840

Frequently Asked Questions

What is the IUPAC name of [(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?
The IUPAC name of [(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate (CID 44633243) is [(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate.
What is the SMILES notation for [(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?
The canonical SMILES for [(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate is C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)CO.
What is the InChIKey of [(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?
The InChIKey is MAARDXHMZMQJHX-UTJMBMSVSA-N. The full InChI is InChI=1S/C26H34ClNO9/c1-15-11-19-18-7-6-16-12-17(30)8-9-23(16,2)25(18,27)20(31)13-24(19,3)26(15,21(32)14-29)37-22(33)5-4-10-36-28(34)35/h8-9,12,15,18-20,29,31H,4-7,10-11,13-14H2,1-3H3/t15-,18?,19?,20-,23-,24-,25-,26-/m0/s1.
What are the key properties of [(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?
[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate has a molecular weight of 540.01 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate is sourced from PubChem (CID 44633243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).