[(3R,5S,10S)-17-carbonobromidoyl-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate

C26H33BrO3 — CID 90243170

About [(3R,5S,10S)-17-carbonobromidoyl-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate

[(3R,5S,10S)-17-carbonobromidoyl-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 90243170) has the molecular formula C26H33BrO3 and a molecular weight of 473.45 g/mol. Its IUPAC name is [(3R,5S,10S)-17-carbonobromidoyl-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

• Compound Name: [(3R,5S,10S)-17-carbonobromidoyl-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate
• PubChem CID: 90243170
• Molecular Formula: C26H33BrO3
• Molecular Weight: 473.45 g/mol
• Exact Mass: 472.16
• IUPAC Name: [(3R,5S,10S)-17-carbonobromidoyl-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate
• SMILES: C[C@]12CC[C@@H](OC(=O)c3ccccc3)C[C@@H]1CCC1C3CCC(C(=O)Br)C3CCC12
• InChI: InChI=1S/C26H33BrO3/c1-26-14-13-18(30-25(29)16-5-3-2-4-6-16)15-17(26)7-8-21-19-9-10-22(24(27)28)20(19)11-12-23(21)26/h2-6,17-23H,7-15H2,1H3/t17-,18+,19?,20?,21?,22?,23?,26-/m0/s1
• InChIKey: UMJAYKNBTKHPKW-QBZNVSTOSA-N
• XLogP: 6.40
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.45
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,10S)-17-carbonobromidoyl-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate?

The IUPAC name of [(3R,5S,10S)-17-carbonobromidoyl-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 90243170) is [(3R,5S,10S)-17-carbonobromidoyl-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate.

What is the SMILES notation for [(3R,5S,10S)-17-carbonobromidoyl-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate?

The canonical SMILES for [(3R,5S,10S)-17-carbonobromidoyl-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate is C[C@]12CC[C@@H](OC(=O)c3ccccc3)C[C@@H]1CCC1C3CCC(C(=O)Br)C3CCC12.

What is the InChIKey of [(3R,5S,10S)-17-carbonobromidoyl-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate?

The InChIKey is UMJAYKNBTKHPKW-QBZNVSTOSA-N. The full InChI is InChI=1S/C26H33BrO3/c1-26-14-13-18(30-25(29)16-5-3-2-4-6-16)15-17(26)7-8-21-19-9-10-22(24(27)28)20(19)11-12-23(21)26/h2-6,17-23H,7-15H2,1H3/t17-,18+,19?,20?,21?,22?,23?,26-/m0/s1.

What are the key properties of [(3R,5S,10S)-17-carbonobromidoyl-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate?

[(3R,5S,10S)-17-carbonobromidoyl-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 473.45 g/mol, XLogP of 6.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,10S)-17-carbonobromidoyl-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 90243170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).