acetylene;4-[(10S,13R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylbutanamide

C28H47NO — CID 142305150

About acetylene;4-[(10S,13R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylbutanamide

acetylene;4-[(10S,13R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylbutanamide (PubChem CID 142305150) has the molecular formula C28H47NO and a molecular weight of 413.69 g/mol. Its IUPAC name is acetylene;4-[(10S,13R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: acetylene;4-[(10S,13R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylbutanamide
• PubChem CID: 142305150
• Molecular Formula: C28H47NO
• Molecular Weight: 413.69 g/mol
• Exact Mass: 413.37
• IUPAC Name: acetylene;4-[(10S,13R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylbutanamide
• SMILES: C#C.CC(C)NC(=O)CCC[C@H]1CCC2C3CCC4CCCC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C26H45NO.C2H2/c1-18(2)27-24(28)10-7-9-20-12-14-22-21-13-11-19-8-5-6-16-25(19,3)23(21)15-17-26(20,22)4;1-2/h18-23H,5-17H2,1-4H3,(H,27,28);1-2H/t19?,20-,21?,22?,23?,25-,26+;/m0./s1
• InChIKey: YEEKENZQKBCICF-YGSZGGJRSA-N
• XLogP: 6.98
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.69
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;4-[(10S,13R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylbutanamide?

The IUPAC name of acetylene;4-[(10S,13R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylbutanamide (CID 142305150) is acetylene;4-[(10S,13R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylbutanamide.

What is the SMILES notation for acetylene;4-[(10S,13R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylbutanamide?

The canonical SMILES for acetylene;4-[(10S,13R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylbutanamide is C#C.CC(C)NC(=O)CCC[C@H]1CCC2C3CCC4CCCC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of acetylene;4-[(10S,13R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylbutanamide?

The InChIKey is YEEKENZQKBCICF-YGSZGGJRSA-N. The full InChI is InChI=1S/C26H45NO.C2H2/c1-18(2)27-24(28)10-7-9-20-12-14-22-21-13-11-19-8-5-6-16-25(19,3)23(21)15-17-26(20,22)4;1-2/h18-23H,5-17H2,1-4H3,(H,27,28);1-2H/t19?,20-,21?,22?,23?,25-,26+;/m0./s1.

What are the key properties of acetylene;4-[(10S,13R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylbutanamide?

acetylene;4-[(10S,13R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylbutanamide has a molecular weight of 413.69 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;4-[(10S,13R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylbutanamide is sourced from PubChem (CID 142305150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).