butyl (13-ethyl-17-ethynyl-17-hydroxy-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate

C26H36O4 — CID 166888276

About butyl (13-ethyl-17-ethynyl-17-hydroxy-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate

butyl (13-ethyl-17-ethynyl-17-hydroxy-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate (PubChem CID 166888276) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is butyl (13-ethyl-17-ethynyl-17-hydroxy-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate.

Molecular Properties

• Compound Name: butyl (13-ethyl-17-ethynyl-17-hydroxy-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate
• PubChem CID: 166888276
• Molecular Formula: C26H36O4
• Molecular Weight: 412.57 g/mol
• Exact Mass: 412.26
• IUPAC Name: butyl (13-ethyl-17-ethynyl-17-hydroxy-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate
• SMILES: C#CC1(O)CCC2C3CCC4=CC(OC(=O)OCCCC)=CCC4C3CCC21CC
• InChI: InChI=1S/C26H36O4/c1-4-7-16-29-24(27)30-19-9-11-20-18(17-19)8-10-22-21(20)12-14-25(5-2)23(22)13-15-26(25,28)6-3/h3,9,17,20-23,28H,4-5,7-8,10-16H2,1-2H3
• InChIKey: BNIFCWYNZGYJEH-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.57
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl (13-ethyl-17-ethynyl-17-hydroxy-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate?

The IUPAC name of butyl (13-ethyl-17-ethynyl-17-hydroxy-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate (CID 166888276) is butyl (13-ethyl-17-ethynyl-17-hydroxy-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate.

What is the SMILES notation for butyl (13-ethyl-17-ethynyl-17-hydroxy-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate?

The canonical SMILES for butyl (13-ethyl-17-ethynyl-17-hydroxy-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate is C#CC1(O)CCC2C3CCC4=CC(OC(=O)OCCCC)=CCC4C3CCC21CC.

What is the InChIKey of butyl (13-ethyl-17-ethynyl-17-hydroxy-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate?

The InChIKey is BNIFCWYNZGYJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O4/c1-4-7-16-29-24(27)30-19-9-11-20-18(17-19)8-10-22-21(20)12-14-25(5-2)23(22)13-15-26(25,28)6-3/h3,9,17,20-23,28H,4-5,7-8,10-16H2,1-2H3.

What are the key properties of butyl (13-ethyl-17-ethynyl-17-hydroxy-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate?

butyl (13-ethyl-17-ethynyl-17-hydroxy-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate has a molecular weight of 412.57 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (13-ethyl-17-ethynyl-17-hydroxy-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate is sourced from PubChem (CID 166888276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).