3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxyimino]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol

C26H41N5O2 — CID 123914931

About 3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxyimino]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol

3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxyimino]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 123914931) has the molecular formula C26H41N5O2 and a molecular weight of 455.65 g/mol. Its IUPAC name is 3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxyimino]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: 3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxyimino]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
• PubChem CID: 123914931
• Molecular Formula: C26H41N5O2
• Molecular Weight: 455.65 g/mol
• Exact Mass: 455.33
• IUPAC Name: 3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxyimino]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
• SMILES: CN(C)Cc1cn(CCON=C2C=C3CCC4C(CCC5(C)C(O)CCC45)C3(C)CC2)nn1
• InChI: InChI=1S/C26H41N5O2/c1-25-11-9-19(28-33-14-13-31-17-20(27-29-31)16-30(3)4)15-18(25)5-6-21-22-7-8-24(32)26(22,2)12-10-23(21)25/h15,17,21-24,32H,5-14,16H2,1-4H3
• InChIKey: FDIOXOFFMMFCKZ-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 75.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.65
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxyimino]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol?

The IUPAC name of 3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxyimino]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol (CID 123914931) is 3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxyimino]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for 3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxyimino]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol?

The canonical SMILES for 3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxyimino]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol is CN(C)Cc1cn(CCON=C2C=C3CCC4C(CCC5(C)C(O)CCC45)C3(C)CC2)nn1.

What is the InChIKey of 3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxyimino]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol?

The InChIKey is FDIOXOFFMMFCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O2/c1-25-11-9-19(28-33-14-13-31-17-20(27-29-31)16-30(3)4)15-18(25)5-6-21-22-7-8-24(32)26(22,2)12-10-23(21)25/h15,17,21-24,32H,5-14,16H2,1-4H3.

What are the key properties of 3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxyimino]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol?

3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxyimino]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 455.65 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxyimino]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 123914931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).