10-(bromomethyl)-3-(methoxymethoxy)-13-methyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C28H47BrO2 — CID 176943405

About 10-(bromomethyl)-3-(methoxymethoxy)-13-methyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

10-(bromomethyl)-3-(methoxymethoxy)-13-methyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 176943405) has the molecular formula C28H47BrO2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 10-(bromomethyl)-3-(methoxymethoxy)-13-methyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: 10-(bromomethyl)-3-(methoxymethoxy)-13-methyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 176943405
• Molecular Formula: C28H47BrO2
• Molecular Weight: 495.59 g/mol
• Exact Mass: 494.28
• IUPAC Name: 10-(bromomethyl)-3-(methoxymethoxy)-13-methyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: COCOC1CCC2(CBr)C(=CCC3C2CCC2(C)C(CCCCC(C)C)CCC32)C1
• InChI: InChI=1S/C28H47BrO2/c1-20(2)7-5-6-8-21-10-12-25-24-11-9-22-17-23(31-19-30-4)13-16-28(22,18-29)26(24)14-15-27(21,25)3/h9,20-21,23-26H,5-8,10-19H2,1-4H3
• InChIKey: OOCZEIKWXNHMTC-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(bromomethyl)-3-(methoxymethoxy)-13-methyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of 10-(bromomethyl)-3-(methoxymethoxy)-13-methyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 176943405) is 10-(bromomethyl)-3-(methoxymethoxy)-13-methyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for 10-(bromomethyl)-3-(methoxymethoxy)-13-methyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for 10-(bromomethyl)-3-(methoxymethoxy)-13-methyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is COCOC1CCC2(CBr)C(=CCC3C2CCC2(C)C(CCCCC(C)C)CCC32)C1.

What is the InChIKey of 10-(bromomethyl)-3-(methoxymethoxy)-13-methyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is OOCZEIKWXNHMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47BrO2/c1-20(2)7-5-6-8-21-10-12-25-24-11-9-22-17-23(31-19-30-4)13-16-28(22,18-29)26(24)14-15-27(21,25)3/h9,20-21,23-26H,5-8,10-19H2,1-4H3.

What are the key properties of 10-(bromomethyl)-3-(methoxymethoxy)-13-methyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

10-(bromomethyl)-3-(methoxymethoxy)-13-methyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 495.59 g/mol, XLogP of 8.15, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(bromomethyl)-3-(methoxymethoxy)-13-methyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 176943405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).