[(3R,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate

C26H41NO3 — CID 58483127

About [(3R,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate

[(3R,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 58483127) has the molecular formula C26H41NO3 and a molecular weight of 415.62 g/mol. Its IUPAC name is [(3R,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(3R,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate
• PubChem CID: 58483127
• Molecular Formula: C26H41NO3
• Molecular Weight: 415.62 g/mol
• Exact Mass: 415.31
• IUPAC Name: [(3R,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate
• SMILES: CC(=O)[C@H]1CCC2C3CCC4=C[C@H](OC(=O)[C@@H](N)C(C)C)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C26H41NO3/c1-15(2)23(27)24(29)30-18-10-12-25(4)17(14-18)6-7-19-21-9-8-20(16(3)28)26(21,5)13-11-22(19)25/h14-15,18-23H,6-13,27H2,1-5H3/t18-,19?,20-,21?,22?,23+,25+,26-/m1/s1
• InChIKey: YIRDSBUNWRKQHW-IWEPWFAGSA-N
• XLogP: 5.05
• TPSA: 69.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.62
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [(3R,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate (CID 58483127) is [(3R,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [(3R,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [(3R,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate is CC(=O)[C@H]1CCC2C3CCC4=C[C@H](OC(=O)[C@@H](N)C(C)C)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of [(3R,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate?

The InChIKey is YIRDSBUNWRKQHW-IWEPWFAGSA-N. The full InChI is InChI=1S/C26H41NO3/c1-15(2)23(27)24(29)30-18-10-12-25(4)17(14-18)6-7-19-21-9-8-20(16(3)28)26(21,5)13-11-22(19)25/h14-15,18-23H,6-13,27H2,1-5H3/t18-,19?,20-,21?,22?,23+,25+,26-/m1/s1.

What are the key properties of [(3R,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate?

[(3R,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 415.62 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 58483127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).