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

C25H33NO9 — CID 67220791

IUPAC[11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
SMILESCC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(OC(=O)CCCO[N+](=O)[O-])C(=O)CO
InChIInChI=1S/C25H33NO9/c1-23-9-7-16(28)12-15(23)5-6-17-18-8-10-25(20(30)14-27,24(18,2)13-19(29)22(17)23)35-21(31)4-3-11-34-26(32)33/h7,9,12,17-19,22,27,29H,3-6,8,10-11,13-14H2,1-2H3
InChIKeyIHLGUGCOVGKSGN-UHFFFAOYSA-N
MW491.54 g/mol
LogP2.10
Rot. Bonds8

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

[11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate (PubChem CID 67220791) has the molecular formula C25H33NO9 and a molecular weight of 491.54 g/mol. Its IUPAC name is [11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate.

Molecular Properties

Compound Name[11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
PubChem CID67220791
Molecular FormulaC25H33NO9
Molecular Weight491.54 g/mol
Exact Mass491.22
IUPAC Name[11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
SMILESCC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(OC(=O)CCCO[N+](=O)[O-])C(=O)CO
InChIInChI=1S/C25H33NO9/c1-23-9-7-16(28)12-15(23)5-6-17-18-8-10-25(20(30)14-27,24(18,2)13-19(29)22(17)23)35-21(31)4-3-11-34-26(32)33/h7,9,12,17-19,22,27,29H,3-6,8,10-11,13-14H2,1-2H3
InChIKeyIHLGUGCOVGKSGN-UHFFFAOYSA-N
XLogP2.10
TPSA153.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(9S,10R,11S,13S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
CID 44633495
[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 66579012
[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-[2-[2-(4-nitrooxybutanoylamino)acetyl]oxyacetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
CID 44633643
[(17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
CID 143936692
[(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
[(8R,9R,10R,11S,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 129448466
[(8R,9R,10R,11R,13S,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 129441195
4-nitrooxybutyl 3,4-dihydroxy-5-[2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxybenzoate
CID 44634052
[(10R,11S,13S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] cyclopropanecarboxylate
CID 56652047
[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-phenylacetate
CID 15292945
[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-nitrooxypropyl carbonate
CID 59801852
[(9S,10R,11S,17R)-17-[2-[2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]acetyl]oxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate
CID 89100852

Frequently Asked Questions

What is the IUPAC name of [11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?
The IUPAC name of [11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate (CID 67220791) is [11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate.
What is the SMILES notation for [11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?
The canonical SMILES for [11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate is CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(OC(=O)CCCO[N+](=O)[O-])C(=O)CO.
What is the InChIKey of [11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?
The InChIKey is IHLGUGCOVGKSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO9/c1-23-9-7-16(28)12-15(23)5-6-17-18-8-10-25(20(30)14-27,24(18,2)13-19(29)22(17)23)35-21(31)4-3-11-34-26(32)33/h7,9,12,17-19,22,27,29H,3-6,8,10-11,13-14H2,1-2H3.
What are the key properties of [11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?
[11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate has a molecular weight of 491.54 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate is sourced from PubChem (CID 67220791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).