(8R,9S,10S,13R,14S,17R)-17-[(2R)-5-iodopent-4-yn-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C24H37I — CID 139604725

About (8R,9S,10S,13R,14S,17R)-17-[(2R)-5-iodopent-4-yn-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

(8R,9S,10S,13R,14S,17R)-17-[(2R)-5-iodopent-4-yn-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 139604725) has the molecular formula C24H37I and a molecular weight of 452.46 g/mol. Its IUPAC name is (8R,9S,10S,13R,14S,17R)-17-[(2R)-5-iodopent-4-yn-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (8R,9S,10S,13R,14S,17R)-17-[(2R)-5-iodopent-4-yn-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 139604725
• Molecular Formula: C24H37I
• Molecular Weight: 452.46 g/mol
• Exact Mass: 452.19
• IUPAC Name: (8R,9S,10S,13R,14S,17R)-17-[(2R)-5-iodopent-4-yn-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: C[C@H](CC#CI)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C24H37I/c1-17(7-6-16-25)20-11-12-21-19-10-9-18-8-4-5-14-23(18,2)22(19)13-15-24(20,21)3/h17-22H,4-5,7-15H2,1-3H3/t17-,18?,19+,20-,21+,22+,23+,24-/m1/s1
• InChIKey: PGCBHXXNURJBDB-BRPMRXRMSA-N
• XLogP: 7.46
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.46
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13R,14S,17R)-17-[(2R)-5-iodopent-4-yn-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (8R,9S,10S,13R,14S,17R)-17-[(2R)-5-iodopent-4-yn-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 139604725) is (8R,9S,10S,13R,14S,17R)-17-[(2R)-5-iodopent-4-yn-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (8R,9S,10S,13R,14S,17R)-17-[(2R)-5-iodopent-4-yn-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (8R,9S,10S,13R,14S,17R)-17-[(2R)-5-iodopent-4-yn-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is C[C@H](CC#CI)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (8R,9S,10S,13R,14S,17R)-17-[(2R)-5-iodopent-4-yn-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is PGCBHXXNURJBDB-BRPMRXRMSA-N. The full InChI is InChI=1S/C24H37I/c1-17(7-6-16-25)20-11-12-21-19-10-9-18-8-4-5-14-23(18,2)22(19)13-15-24(20,21)3/h17-22H,4-5,7-15H2,1-3H3/t17-,18?,19+,20-,21+,22+,23+,24-/m1/s1.

What are the key properties of (8R,9S,10S,13R,14S,17R)-17-[(2R)-5-iodopent-4-yn-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

(8R,9S,10S,13R,14S,17R)-17-[(2R)-5-iodopent-4-yn-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 452.46 g/mol, XLogP of 7.46, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10S,13R,14S,17R)-17-[(2R)-5-iodopent-4-yn-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 139604725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).