[(8S,9S,10R,13R,14S,17S)-17-acetyl-10-methyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methyl nitrate

C21H25NO6 — CID 18594003

IUPAC[(8S,9S,10R,13R,14S,17S)-17-acetyl-10-methyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methyl nitrate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]12CO[N+](=O)[O-]
InChIInChI=1S/C21H25NO6/c1-12(23)16-5-6-17-15-4-3-13-9-14(24)7-8-20(13,2)19(15)18(25)10-21(16,17)11-28-22(26)27/h7-9,15-17,19H,3-6,10-11H2,1-2H3/t15-,16+,17-,19+,20-,21-/m0/s1
InChIKeyLHYKMMVSPWXAHH-MRUFQTNVSA-N
MW387.43 g/mol
LogP2.87
Rot. Bonds4

About [(8S,9S,10R,13R,14S,17S)-17-acetyl-10-methyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methyl nitrate

[(8S,9S,10R,13R,14S,17S)-17-acetyl-10-methyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methyl nitrate (PubChem CID 18594003) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is [(8S,9S,10R,13R,14S,17S)-17-acetyl-10-methyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methyl nitrate.

Molecular Properties

Compound Name[(8S,9S,10R,13R,14S,17S)-17-acetyl-10-methyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methyl nitrate
PubChem CID18594003
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name[(8S,9S,10R,13R,14S,17S)-17-acetyl-10-methyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methyl nitrate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]12CO[N+](=O)[O-]
InChIInChI=1S/C21H25NO6/c1-12(23)16-5-6-17-15-4-3-13-9-14(24)7-8-20(13,2)19(15)18(25)10-21(16,17)11-28-22(26)27/h7-9,15-17,19H,3-6,10-11H2,1-2H3/t15-,16+,17-,19+,20-,21-/m0/s1
InChIKeyLHYKMMVSPWXAHH-MRUFQTNVSA-N
XLogP2.87
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(8S,9S,10R,13R,14S,17S)-17-acetyl-10-methyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methyl nitrate with MolForge

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Related Compounds

(8S,9S,10R,13S,14S,17S)-17-[2-(methoxymethoxy)acetyl]-10,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione
CID 151578808
N-benzyl-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide
CID 143830070
[2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 71749276
(8'S,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',11'-dione
CID 14601725
(8'S,10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',11'-dione
CID 70952181
(8R,9S,10R,13S,14S,17S)-17-acetyl-12-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 57320392
(8S,9R,10R,11R,13R,14R,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 125036668
2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]acetic acid
CID 70578945
sodium;hydride;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 174522792
(8S,9S,10R,13S,14S,16S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 94029849
(8S,9S,10R,13S,14S,17R)-16,16-dideuterio-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione
CID 121225242
3-hydroxy-4-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoate
CID 91873490

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13R,14S,17S)-17-acetyl-10-methyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methyl nitrate?
The IUPAC name of [(8S,9S,10R,13R,14S,17S)-17-acetyl-10-methyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methyl nitrate (CID 18594003) is [(8S,9S,10R,13R,14S,17S)-17-acetyl-10-methyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methyl nitrate.
What is the SMILES notation for [(8S,9S,10R,13R,14S,17S)-17-acetyl-10-methyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methyl nitrate?
The canonical SMILES for [(8S,9S,10R,13R,14S,17S)-17-acetyl-10-methyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methyl nitrate is CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]12CO[N+](=O)[O-].
What is the InChIKey of [(8S,9S,10R,13R,14S,17S)-17-acetyl-10-methyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methyl nitrate?
The InChIKey is LHYKMMVSPWXAHH-MRUFQTNVSA-N. The full InChI is InChI=1S/C21H25NO6/c1-12(23)16-5-6-17-15-4-3-13-9-14(24)7-8-20(13,2)19(15)18(25)10-21(16,17)11-28-22(26)27/h7-9,15-17,19H,3-6,10-11H2,1-2H3/t15-,16+,17-,19+,20-,21-/m0/s1.
What are the key properties of [(8S,9S,10R,13R,14S,17S)-17-acetyl-10-methyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methyl nitrate?
[(8S,9S,10R,13R,14S,17S)-17-acetyl-10-methyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methyl nitrate has a molecular weight of 387.43 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13R,14S,17S)-17-acetyl-10-methyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methyl nitrate is sourced from PubChem (CID 18594003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).