4-[3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl methanesulfonate

C31H53N9O6S — CID 76723539

About 4-[3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl methanesulfonate

4-[3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl methanesulfonate (PubChem CID 76723539) has the molecular formula C31H53N9O6S and a molecular weight of 679.89 g/mol. Its IUPAC name is 4-[3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl methanesulfonate.

Molecular Properties

• Compound Name: 4-[3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl methanesulfonate
• PubChem CID: 76723539
• Molecular Formula: C31H53N9O6S
• Molecular Weight: 679.89 g/mol
• Exact Mass: 679.38
• IUPAC Name: 4-[3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl methanesulfonate
• SMILES: CC(CCCOS(C)(=O)=O)C1CCC2C3C(OCCN=[N+]=[N-])CC4CC(OCCN=[N+]=[N-])CCC4(C)C3CC(OCCN=[N+]=[N-])C12C
• InChI: InChI=1S/C31H53N9O6S/c1-21(6-5-14-46-47(4,41)42)24-7-8-25-29-26(20-28(31(24,25)3)45-17-13-37-40-34)30(2)10-9-23(43-15-11-35-38-32)18-22(30)19-27(29)44-16-12-36-39-33/h21-29H,5-20H2,1-4H3
• InChIKey: QAYVMUOUOPCBIS-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 217.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.89
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

What is the IUPAC name of 4-[3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl methanesulfonate?

The IUPAC name of 4-[3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl methanesulfonate (CID 76723539) is 4-[3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl methanesulfonate.

What is the SMILES notation for 4-[3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl methanesulfonate?

The canonical SMILES for 4-[3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl methanesulfonate is CC(CCCOS(C)(=O)=O)C1CCC2C3C(OCCN=[N+]=[N-])CC4CC(OCCN=[N+]=[N-])CCC4(C)C3CC(OCCN=[N+]=[N-])C12C.

What is the InChIKey of 4-[3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl methanesulfonate?

The InChIKey is QAYVMUOUOPCBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N9O6S/c1-21(6-5-14-46-47(4,41)42)24-7-8-25-29-26(20-28(31(24,25)3)45-17-13-37-40-34)30(2)10-9-23(43-15-11-35-38-32)18-22(30)19-27(29)44-16-12-36-39-33/h21-29H,5-20H2,1-4H3.

What are the key properties of 4-[3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl methanesulfonate?

4-[3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl methanesulfonate has a molecular weight of 679.89 g/mol, XLogP of 7.34, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl methanesulfonate is sourced from PubChem (CID 76723539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).