(6S,7S,8R,9S,10S,13S,14S)-6,7-dibromo-10-(3-iodoprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C21H23Br2IO2 — CID 56638277

About (6S,7S,8R,9S,10S,13S,14S)-6,7-dibromo-10-(3-iodoprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(6S,7S,8R,9S,10S,13S,14S)-6,7-dibromo-10-(3-iodoprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 56638277) has the molecular formula C21H23Br2IO2 and a molecular weight of 594.13 g/mol. Its IUPAC name is (6S,7S,8R,9S,10S,13S,14S)-6,7-dibromo-10-(3-iodoprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

• Compound Name: (6S,7S,8R,9S,10S,13S,14S)-6,7-dibromo-10-(3-iodoprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
• PubChem CID: 56638277
• Molecular Formula: C21H23Br2IO2
• Molecular Weight: 594.13 g/mol
• Exact Mass: 591.91
• IUPAC Name: (6S,7S,8R,9S,10S,13S,14S)-6,7-dibromo-10-(3-iodoprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
• SMILES: C[C@]12CC[C@H]3[C@@H]([C@H](Br)[C@@H](Br)C4=CC(=O)CC[C@@]43CC#CI)[C@@H]1CCC2=O
• InChI: InChI=1S/C21H23Br2IO2/c1-20-8-6-14-17(13(20)3-4-16(20)26)19(23)18(22)15-11-12(25)5-9-21(14,15)7-2-10-24/h11,13-14,17-19H,3-9H2,1H3/t13-,14-,17-,18-,19-,20-,21+/m0/s1
• InChIKey: AFJXXFWIGRFSLY-AFWRVKQNSA-N
• XLogP: 5.60
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.13
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,7S,8R,9S,10S,13S,14S)-6,7-dibromo-10-(3-iodoprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?

The IUPAC name of (6S,7S,8R,9S,10S,13S,14S)-6,7-dibromo-10-(3-iodoprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 56638277) is (6S,7S,8R,9S,10S,13S,14S)-6,7-dibromo-10-(3-iodoprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

What is the SMILES notation for (6S,7S,8R,9S,10S,13S,14S)-6,7-dibromo-10-(3-iodoprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?

The canonical SMILES for (6S,7S,8R,9S,10S,13S,14S)-6,7-dibromo-10-(3-iodoprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12CC[C@H]3[C@@H]([C@H](Br)[C@@H](Br)C4=CC(=O)CC[C@@]43CC#CI)[C@@H]1CCC2=O.

What is the InChIKey of (6S,7S,8R,9S,10S,13S,14S)-6,7-dibromo-10-(3-iodoprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?

The InChIKey is AFJXXFWIGRFSLY-AFWRVKQNSA-N. The full InChI is InChI=1S/C21H23Br2IO2/c1-20-8-6-14-17(13(20)3-4-16(20)26)19(23)18(22)15-11-12(25)5-9-21(14,15)7-2-10-24/h11,13-14,17-19H,3-9H2,1H3/t13-,14-,17-,18-,19-,20-,21+/m0/s1.

What are the key properties of (6S,7S,8R,9S,10S,13S,14S)-6,7-dibromo-10-(3-iodoprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?

(6S,7S,8R,9S,10S,13S,14S)-6,7-dibromo-10-(3-iodoprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 594.13 g/mol, XLogP of 5.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S,8R,9S,10S,13S,14S)-6,7-dibromo-10-(3-iodoprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 56638277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).