acetic acid;17-(1-iodopropan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

C27H45IO2 — CID 22296951

About acetic acid;17-(1-iodopropan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

acetic acid;17-(1-iodopropan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 22296951) has the molecular formula C27H45IO2 and a molecular weight of 528.56 g/mol. Its IUPAC name is acetic acid;17-(1-iodopropan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: acetic acid;17-(1-iodopropan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 22296951
• Molecular Formula: C27H45IO2
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.25
• IUPAC Name: acetic acid;17-(1-iodopropan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CC(=O)O.CC(CI)C1CCC2(C)C3=C(CCC12C)C1(C)CCCC(C)(C)C1CC3
• InChI: InChI=1S/C25H41I.C2H4O2/c1-17(16-26)18-10-14-25(6)20-8-9-21-22(2,3)12-7-13-23(21,4)19(20)11-15-24(18,25)5;1-2(3)4/h17-18,21H,7-16H2,1-6H3;1H3,(H,3,4)
• InChIKey: CRESUQYCYNWVED-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	8.29
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 acetic acid;17-(1-iodopropan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of acetic acid;17-(1-iodopropan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (CID 22296951) is acetic acid;17-(1-iodopropan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for acetic acid;17-(1-iodopropan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for acetic acid;17-(1-iodopropan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is CC(=O)O.CC(CI)C1CCC2(C)C3=C(CCC12C)C1(C)CCCC(C)(C)C1CC3.

What is the InChIKey of acetic acid;17-(1-iodopropan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is CRESUQYCYNWVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41I.C2H4O2/c1-17(16-26)18-10-14-25(6)20-8-9-21-22(2,3)12-7-13-23(21,4)19(20)11-15-24(18,25)5;1-2(3)4/h17-18,21H,7-16H2,1-6H3;1H3,(H,3,4).

What are the key properties of acetic acid;17-(1-iodopropan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?

acetic acid;17-(1-iodopropan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 528.56 g/mol, XLogP of 8.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;17-(1-iodopropan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 22296951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).