[(1S,5S,8R,9S,10S,13S,14S,17S)-1-azido-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate

C21H31N3O3 — CID 56654289

IUPAC[(1S,5S,8R,9S,10S,13S,14S,17S)-1-azido-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C[C@H](N=[N+]=[N-])[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H31N3O3/c1-12(25)27-19-7-6-16-15-5-4-13-10-14(26)11-18(23-24-22)21(13,3)17(15)8-9-20(16,19)2/h13,15-19H,4-11H2,1-3H3/t13-,15-,16-,17-,18-,19-,20-,21-/m0/s1
InChIKeyOTGFGZSFVCZFLW-RUGCIADISA-N
MW373.50 g/mol
LogP4.82
Rot. Bonds2

About [(1S,5S,8R,9S,10S,13S,14S,17S)-1-azido-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate

[(1S,5S,8R,9S,10S,13S,14S,17S)-1-azido-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 56654289) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is [(1S,5S,8R,9S,10S,13S,14S,17S)-1-azido-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(1S,5S,8R,9S,10S,13S,14S,17S)-1-azido-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID56654289
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name[(1S,5S,8R,9S,10S,13S,14S,17S)-1-azido-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C[C@H](N=[N+]=[N-])[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H31N3O3/c1-12(25)27-19-7-6-16-15-5-4-13-10-14(26)11-18(23-24-22)21(13,3)17(15)8-9-20(16,19)2/h13,15-19H,4-11H2,1-3H3/t13-,15-,16-,17-,18-,19-,20-,21-/m0/s1
InChIKeyOTGFGZSFVCZFLW-RUGCIADISA-N
XLogP4.82
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(1S,5S,8R,9S,10S,13S,14S,17S)-1-azido-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(2R,5R,8R,9R,10S,13R,14R,17R)-2-acetyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124897116
(9a,11a-dimethyl-8-oxo-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-1-yl) acetate
CID 74972096
[(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 67559408
[(5S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 45043741
[(10R,13S,17S)-4,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 163656768
[(5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 10426901
[(8R,9R,10R,13S,14S)-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57285120
[(5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] cyclohexanecarboxylate
CID 99571372
[(5S,8S,9R,10S,13S,14R,17R)-3-ethyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124768861
[(2S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-2-(2,2,2-trifluoroacetyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 92856241
[(4S,5S,8R,9S,10R,13S,14S,17R)-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 99566226
(3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-6-yl) acetate
CID 519054

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,8R,9S,10S,13S,14S,17S)-1-azido-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(1S,5S,8R,9S,10S,13S,14S,17S)-1-azido-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 56654289) is [(1S,5S,8R,9S,10S,13S,14S,17S)-1-azido-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(1S,5S,8R,9S,10S,13S,14S,17S)-1-azido-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(1S,5S,8R,9S,10S,13S,14S,17S)-1-azido-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C[C@H](N=[N+]=[N-])[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(1S,5S,8R,9S,10S,13S,14S,17S)-1-azido-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is OTGFGZSFVCZFLW-RUGCIADISA-N. The full InChI is InChI=1S/C21H31N3O3/c1-12(25)27-19-7-6-16-15-5-4-13-10-14(26)11-18(23-24-22)21(13,3)17(15)8-9-20(16,19)2/h13,15-19H,4-11H2,1-3H3/t13-,15-,16-,17-,18-,19-,20-,21-/m0/s1.
What are the key properties of [(1S,5S,8R,9S,10S,13S,14S,17S)-1-azido-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(1S,5S,8R,9S,10S,13S,14S,17S)-1-azido-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 373.50 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,8R,9S,10S,13S,14S,17S)-1-azido-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 56654289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).