17-[2-(4-bromo-1-hydroxy-1-methoxybutoxy)acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C27H39BrO6 — CID 143936589

About 17-[2-(4-bromo-1-hydroxy-1-methoxybutoxy)acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

17-[2-(4-bromo-1-hydroxy-1-methoxybutoxy)acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 143936589) has the molecular formula C27H39BrO6 and a molecular weight of 539.51 g/mol. Its IUPAC name is 17-[2-(4-bromo-1-hydroxy-1-methoxybutoxy)acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 17-[2-(4-bromo-1-hydroxy-1-methoxybutoxy)acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 143936589
• Molecular Formula: C27H39BrO6
• Molecular Weight: 539.51 g/mol
• Exact Mass: 538.19
• IUPAC Name: 17-[2-(4-bromo-1-hydroxy-1-methoxybutoxy)acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: COC(O)(CCCBr)OCC(=O)C1C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
• InChI: InChI=1S/C27H39BrO6/c1-16-12-20-19-7-6-17-13-18(29)8-10-25(17,2)24(19)21(30)14-26(20,3)23(16)22(31)15-34-27(32,33-4)9-5-11-28/h8,10,13,16,19-21,23-24,30,32H,5-7,9,11-12,14-15H2,1-4H3
• InChIKey: CVFDENLKPTVKKJ-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.51
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-[2-(4-bromo-1-hydroxy-1-methoxybutoxy)acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of 17-[2-(4-bromo-1-hydroxy-1-methoxybutoxy)acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 143936589) is 17-[2-(4-bromo-1-hydroxy-1-methoxybutoxy)acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for 17-[2-(4-bromo-1-hydroxy-1-methoxybutoxy)acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for 17-[2-(4-bromo-1-hydroxy-1-methoxybutoxy)acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is COC(O)(CCCBr)OCC(=O)C1C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C.

What is the InChIKey of 17-[2-(4-bromo-1-hydroxy-1-methoxybutoxy)acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is CVFDENLKPTVKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39BrO6/c1-16-12-20-19-7-6-17-13-18(29)8-10-25(17,2)24(19)21(30)14-26(20,3)23(16)22(31)15-34-27(32,33-4)9-5-11-28/h8,10,13,16,19-21,23-24,30,32H,5-7,9,11-12,14-15H2,1-4H3.

What are the key properties of 17-[2-(4-bromo-1-hydroxy-1-methoxybutoxy)acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

17-[2-(4-bromo-1-hydroxy-1-methoxybutoxy)acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 539.51 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[2-(4-bromo-1-hydroxy-1-methoxybutoxy)acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 143936589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).