ethane;methyl (E)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-2-enoate

C26H44O2 — CID 142450688

About ethane;methyl (E)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-2-enoate

ethane;methyl (E)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-2-enoate (PubChem CID 142450688) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is ethane;methyl (E)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-2-enoate.

Molecular Properties

• Compound Name: ethane;methyl (E)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-2-enoate
• PubChem CID: 142450688
• Molecular Formula: C26H44O2
• Molecular Weight: 388.64 g/mol
• Exact Mass: 388.33
• IUPAC Name: ethane;methyl (E)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-2-enoate
• SMILES: CC.COC(=O)/C=C/CC1CCC2C3CCC4CCCCC4(C)C3CCC12C
• InChI: InChI=1S/C24H38O2.C2H6/c1-23-15-5-4-7-17(23)10-12-19-20-13-11-18(8-6-9-22(25)26-3)24(20,2)16-14-21(19)23;1-2/h6,9,17-21H,4-5,7-8,10-16H2,1-3H3;1-2H3/b9-6+
• InChIKey: WTLBNYFZXSWPRD-MLBSPLJJSA-N
• XLogP: 7.18
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.64
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (E)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-2-enoate?

The IUPAC name of ethane;methyl (E)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-2-enoate (CID 142450688) is ethane;methyl (E)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-2-enoate.

What is the SMILES notation for ethane;methyl (E)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-2-enoate?

The canonical SMILES for ethane;methyl (E)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-2-enoate is CC.COC(=O)/C=C/CC1CCC2C3CCC4CCCCC4(C)C3CCC12C.

What is the InChIKey of ethane;methyl (E)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-2-enoate?

The InChIKey is WTLBNYFZXSWPRD-MLBSPLJJSA-N. The full InChI is InChI=1S/C24H38O2.C2H6/c1-23-15-5-4-7-17(23)10-12-19-20-13-11-18(8-6-9-22(25)26-3)24(20,2)16-14-21(19)23;1-2/h6,9,17-21H,4-5,7-8,10-16H2,1-3H3;1-2H3/b9-6+;.

What are the key properties of ethane;methyl (E)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-2-enoate?

ethane;methyl (E)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-2-enoate has a molecular weight of 388.64 g/mol, XLogP of 7.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl (E)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-2-enoate is sourced from PubChem (CID 142450688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).