[(5R,10S,13S,17S)-17-(azidomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;pyridine

C25H38N4O4S — CID 53484055

IUPAC[(5R,10S,13S,17S)-17-(azidomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;pyridine
SMILESC[C@]12CCC3C(CC[C@@H]4CC(OS(=O)(=O)O)CC[C@]34C)C1CC[C@@H]2CN=[N+]=[N-].c1ccncc1
InChIInChI=1S/C20H33N3O4S.C5H5N/c1-19-9-7-15(27-28(24,25)26)11-13(19)3-5-16-17-6-4-14(12-22-23-21)20(17,2)10-8-18(16)19;1-2-4-6-5-3-1/h13-18H,3-12H2,1-2H3,(H,24,25,26);1-5H/t13-,14-,15?,16?,17?,18?,19+,20-;/m1./s1
InChIKeyNSENOWAIIRDQTM-PNLQIVFCSA-N
MW490.67 g/mol
LogP6.23
Rot. Bonds4

About [(5R,10S,13S,17S)-17-(azidomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;pyridine

[(5R,10S,13S,17S)-17-(azidomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;pyridine (PubChem CID 53484055) has the molecular formula C25H38N4O4S and a molecular weight of 490.67 g/mol. Its IUPAC name is [(5R,10S,13S,17S)-17-(azidomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;pyridine.

Molecular Properties

Compound Name[(5R,10S,13S,17S)-17-(azidomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;pyridine
PubChem CID53484055
Molecular FormulaC25H38N4O4S
Molecular Weight490.67 g/mol
Exact Mass490.26
IUPAC Name[(5R,10S,13S,17S)-17-(azidomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;pyridine
SMILESC[C@]12CCC3C(CC[C@@H]4CC(OS(=O)(=O)O)CC[C@]34C)C1CC[C@@H]2CN=[N+]=[N-].c1ccncc1
InChIInChI=1S/C20H33N3O4S.C5H5N/c1-19-9-7-15(27-28(24,25)26)11-13(19)3-5-16-17-6-4-14(12-22-23-21)20(17,2)10-8-18(16)19;1-2-4-6-5-3-1/h13-18H,3-12H2,1-2H3,(H,24,25,26);1-5H/t13-,14-,15?,16?,17?,18?,19+,20-;/m1./s1
InChIKeyNSENOWAIIRDQTM-PNLQIVFCSA-N
XLogP6.23
TPSA125.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(5R,10S,13S,17S)-17-(azidomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;pyridine with MolForge

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Related Compounds

[(3R,5R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;pyridine
CID 122182418
[(3R,5R,8S,9S,10S,13S,14R,17R)-10,17-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate;pyridine
CID 122182430
methyl (1S,2S,4aS,4bS,7R,8aR,10aS)-1,2,4b-trimethyl-7-sulfooxy-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate;pyridine
CID 127053059
[(3R,5R,10S,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate;pyridine
CID 71533588
[(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 118437353
[(3R,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 122182437
bis[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
CID 130339076
[(5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 90852707
[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-sulfooxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 12962238
[(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate;[(3R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 118438059
[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 99594443
[(3R,5R,8R,9S,10S,13S,14S)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 176732186

Frequently Asked Questions

What is the IUPAC name of [(5R,10S,13S,17S)-17-(azidomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;pyridine?
The IUPAC name of [(5R,10S,13S,17S)-17-(azidomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;pyridine (CID 53484055) is [(5R,10S,13S,17S)-17-(azidomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;pyridine.
What is the SMILES notation for [(5R,10S,13S,17S)-17-(azidomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;pyridine?
The canonical SMILES for [(5R,10S,13S,17S)-17-(azidomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;pyridine is C[C@]12CCC3C(CC[C@@H]4CC(OS(=O)(=O)O)CC[C@]34C)C1CC[C@@H]2CN=[N+]=[N-].c1ccncc1.
What is the InChIKey of [(5R,10S,13S,17S)-17-(azidomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;pyridine?
The InChIKey is NSENOWAIIRDQTM-PNLQIVFCSA-N. The full InChI is InChI=1S/C20H33N3O4S.C5H5N/c1-19-9-7-15(27-28(24,25)26)11-13(19)3-5-16-17-6-4-14(12-22-23-21)20(17,2)10-8-18(16)19;1-2-4-6-5-3-1/h13-18H,3-12H2,1-2H3,(H,24,25,26);1-5H/t13-,14-,15?,16?,17?,18?,19+,20-;/m1./s1.
What are the key properties of [(5R,10S,13S,17S)-17-(azidomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;pyridine?
[(5R,10S,13S,17S)-17-(azidomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;pyridine has a molecular weight of 490.67 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,10S,13S,17S)-17-(azidomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;pyridine is sourced from PubChem (CID 53484055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).