(3R,5S)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene;4-methylbenzenesulfonic acid

C26H37N3O3S — CID 44655811

About (3R,5S)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene;4-methylbenzenesulfonic acid

(3R,5S)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene;4-methylbenzenesulfonic acid (PubChem CID 44655811) has the molecular formula C26H37N3O3S and a molecular weight of 471.67 g/mol. Its IUPAC name is (3R,5S)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: (3R,5S)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene;4-methylbenzenesulfonic acid
• PubChem CID: 44655811
• Molecular Formula: C26H37N3O3S
• Molecular Weight: 471.67 g/mol
• Exact Mass: 471.26
• IUPAC Name: (3R,5S)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene;4-methylbenzenesulfonic acid
• SMILES: CC12C=CCC1C1CC[C@H]3C[C@H](N=[N+]=[N-])CCC3(C)C1CC2.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C19H29N3.C7H8O3S/c1-18-9-3-4-16(18)15-6-5-13-12-14(21-22-20)7-11-19(13,2)17(15)8-10-18;1-6-2-4-7(5-3-6)11(8,9)10/h3,9,13-17H,4-8,10-12H2,1-2H3;2-5H,1H3,(H,8,9,10)/t13-,14+,15?,16?,17?,18?,19?;/m0./s1
• InChIKey: VACADROYZURMKS-WQZBUAFRSA-N
• XLogP: 7.12
• TPSA: 103.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.67
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene;4-methylbenzenesulfonic acid?

The IUPAC name of (3R,5S)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene;4-methylbenzenesulfonic acid (CID 44655811) is (3R,5S)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene;4-methylbenzenesulfonic acid.

What is the SMILES notation for (3R,5S)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene;4-methylbenzenesulfonic acid?

The canonical SMILES for (3R,5S)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene;4-methylbenzenesulfonic acid is CC12C=CCC1C1CC[C@H]3C[C@H](N=[N+]=[N-])CCC3(C)C1CC2.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of (3R,5S)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene;4-methylbenzenesulfonic acid?

The InChIKey is VACADROYZURMKS-WQZBUAFRSA-N. The full InChI is InChI=1S/C19H29N3.C7H8O3S/c1-18-9-3-4-16(18)15-6-5-13-12-14(21-22-20)7-11-19(13,2)17(15)8-10-18;1-6-2-4-7(5-3-6)11(8,9)10/h3,9,13-17H,4-8,10-12H2,1-2H3;2-5H,1H3,(H,8,9,10)/t13-,14+,15?,16?,17?,18?,19?;/m0./s1.

What are the key properties of (3R,5S)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene;4-methylbenzenesulfonic acid?

(3R,5S)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene;4-methylbenzenesulfonic acid has a molecular weight of 471.67 g/mol, XLogP of 7.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene;4-methylbenzenesulfonic acid is sourced from PubChem (CID 44655811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).