[2-[(8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrobenzoate

C28H31NO7 — CID 125029039

IUPAC[2-[(8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrobenzoate
SMILESC[C@@]12C=CC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H31NO7/c1-26-12-9-20(30)15-18(26)5-8-21-22(26)10-13-27(2)23(21)11-14-28(27,33)24(31)16-36-25(32)17-3-6-19(7-4-17)29(34)35/h3-4,6-7,9,12,15,21-23,33H,5,8,10-11,13-14,16H2,1-2H3/t21-,22+,23+,26+,27+,28+/m0/s1
InChIKeyIUGRRACPSNBQRS-HYHJDXDTSA-N
MW493.56 g/mol
LogP4.36
Rot. Bonds5

About [2-[(8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrobenzoate

[2-[(8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrobenzoate (PubChem CID 125029039) has the molecular formula C28H31NO7 and a molecular weight of 493.56 g/mol. Its IUPAC name is [2-[(8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[(8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrobenzoate
PubChem CID125029039
Molecular FormulaC28H31NO7
Molecular Weight493.56 g/mol
Exact Mass493.21
IUPAC Name[2-[(8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrobenzoate
SMILESC[C@@]12C=CC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H31NO7/c1-26-12-9-20(30)15-18(26)5-8-21-22(26)10-13-27(2)23(21)11-14-28(27,33)24(31)16-36-25(32)17-3-6-19(7-4-17)29(34)35/h3-4,6-7,9,12,15,21-23,33H,5,8,10-11,13-14,16H2,1-2H3/t21-,22+,23+,26+,27+,28+/m0/s1
InChIKeyIUGRRACPSNBQRS-HYHJDXDTSA-N
XLogP4.36
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[(8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrobenzoate with MolForge

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Related Compounds

[2-[2-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium
CID 11871647
[(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate
CID 171394444
[2-[(8R,9S,10S,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51398077
[2-[(8S,9S,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51358329
[2-[(8R,9R,10S,11S,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11865456
[2-[(8S,9R,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 129009900
4-[2-[(10R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate
CID 42616217
2,2-dihydroxy-2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 70386478
[2-[(8R,9R,10R,11S,13R,14R,17S)-11-acetyloxy-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124900923
[2-[(10R,13S,17R)-6-bromo-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 137469324
[2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-[bis(2-chloroethyl)amino]-4-methylbenzoate
CID 70582429
[2-[(8S,9S,10R,11S,13S,14S,17S)-11-formyloxy-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 88774782

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-[(8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrobenzoate (CID 125029039) is [2-[(8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[(8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-[(8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrobenzoate is C[C@@]12C=CC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[(8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is IUGRRACPSNBQRS-HYHJDXDTSA-N. The full InChI is InChI=1S/C28H31NO7/c1-26-12-9-20(30)15-18(26)5-8-21-22(26)10-13-27(2)23(21)11-14-28(27,33)24(31)16-36-25(32)17-3-6-19(7-4-17)29(34)35/h3-4,6-7,9,12,15,21-23,33H,5,8,10-11,13-14,16H2,1-2H3/t21-,22+,23+,26+,27+,28+/m0/s1.
What are the key properties of [2-[(8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrobenzoate?
[2-[(8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 493.56 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 125029039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).