(16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl) benzoate

C27H29BrO4 — CID 126547585

About (16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl) benzoate

(16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl) benzoate (PubChem CID 126547585) has the molecular formula C27H29BrO4 and a molecular weight of 497.43 g/mol. Its IUPAC name is (16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl) benzoate.

Molecular Properties

• Compound Name: (16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl) benzoate
• PubChem CID: 126547585
• Molecular Formula: C27H29BrO4
• Molecular Weight: 497.43 g/mol
• Exact Mass: 496.12
• IUPAC Name: (16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl) benzoate
• SMILES: CC12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CC(Br)C21OCCO1
• InChI: InChI=1S/C27H29BrO4/c1-26-12-11-21-20-10-8-19(32-25(29)17-5-3-2-4-6-17)15-18(20)7-9-22(21)23(26)16-24(28)27(26)30-13-14-31-27/h2-6,8,10,15,21-24H,7,9,11-14,16H2,1H3
• InChIKey: KKAXMTPLCCATBZ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.43
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl) benzoate?

The IUPAC name of (16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl) benzoate (CID 126547585) is (16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl) benzoate.

What is the SMILES notation for (16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl) benzoate?

The canonical SMILES for (16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl) benzoate is CC12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CC(Br)C21OCCO1.

What is the InChIKey of (16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl) benzoate?

The InChIKey is KKAXMTPLCCATBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrO4/c1-26-12-11-21-20-10-8-19(32-25(29)17-5-3-2-4-6-17)15-18(20)7-9-22(21)23(26)16-24(28)27(26)30-13-14-31-27/h2-6,8,10,15,21-24H,7,9,11-14,16H2,1H3.

What are the key properties of (16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl) benzoate?

(16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl) benzoate has a molecular weight of 497.43 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl) benzoate is sourced from PubChem (CID 126547585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).