2-[(8S,9S,10R,13S,14S)-3-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid

C22H33IO2 — CID 54233915

About 2-[(8S,9S,10R,13S,14S)-3-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid

2-[(8S,9S,10R,13S,14S)-3-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (PubChem CID 54233915) has the molecular formula C22H33IO2 and a molecular weight of 456.41 g/mol. Its IUPAC name is 2-[(8S,9S,10R,13S,14S)-3-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(8S,9S,10R,13S,14S)-3-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
• PubChem CID: 54233915
• Molecular Formula: C22H33IO2
• Molecular Weight: 456.41 g/mol
• Exact Mass: 456.15
• IUPAC Name: 2-[(8S,9S,10R,13S,14S)-3-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
• SMILES: CC(C(=O)O)C1CC[C@H]2[C@@H]3CC=C4CC(I)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C22H33IO2/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h4,13,15-19H,5-12H2,1-3H3,(H,24,25)/t13?,15?,16-,17?,18-,19-,21-,22+/m0/s1
• InChIKey: QLESMOJOJIZGHO-ZDEVZFKMSA-N
• XLogP: 6.09
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.41
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9S,10R,13S,14S)-3-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?

The IUPAC name of 2-[(8S,9S,10R,13S,14S)-3-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (CID 54233915) is 2-[(8S,9S,10R,13S,14S)-3-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid.

What is the SMILES notation for 2-[(8S,9S,10R,13S,14S)-3-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?

The canonical SMILES for 2-[(8S,9S,10R,13S,14S)-3-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid is CC(C(=O)O)C1CC[C@H]2[C@@H]3CC=C4CC(I)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 2-[(8S,9S,10R,13S,14S)-3-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?

The InChIKey is QLESMOJOJIZGHO-ZDEVZFKMSA-N. The full InChI is InChI=1S/C22H33IO2/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h4,13,15-19H,5-12H2,1-3H3,(H,24,25)/t13?,15?,16-,17?,18-,19-,21-,22+/m0/s1.

What are the key properties of 2-[(8S,9S,10R,13S,14S)-3-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?

2-[(8S,9S,10R,13S,14S)-3-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid has a molecular weight of 456.41 g/mol, XLogP of 6.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S,9S,10R,13S,14S)-3-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid is sourced from PubChem (CID 54233915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).