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

C28H35IO3 — CID 3657674

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

(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 3-iodobenzoate (PubChem CID 3657674) has the molecular formula C28H35IO3 and a molecular weight of 546.49 g/mol. Its IUPAC name is (17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 3-iodobenzoate.

Molecular Properties

• Compound Name: (17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 3-iodobenzoate
• PubChem CID: 3657674
• Molecular Formula: C28H35IO3
• Molecular Weight: 546.49 g/mol
• Exact Mass: 546.16
• IUPAC Name: (17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 3-iodobenzoate
• SMILES: CC(=O)C1CCC2C3CC=C4CC(OC(=O)c5cccc(I)c5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C28H35IO3/c1-17(30)23-9-10-24-22-8-7-19-16-21(32-26(31)18-5-4-6-20(29)15-18)11-13-27(19,2)25(22)12-14-28(23,24)3/h4-7,15,21-25H,8-14,16H2,1-3H3
• InChIKey: ZQIAUMJMNRWQQO-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.49
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 3-iodobenzoate (CID 3657674) is (17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 3-iodobenzoate.

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

The canonical SMILES for (17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 3-iodobenzoate is CC(=O)C1CCC2C3CC=C4CC(OC(=O)c5cccc(I)c5)CCC4(C)C3CCC12C.

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

The InChIKey is ZQIAUMJMNRWQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35IO3/c1-17(30)23-9-10-24-22-8-7-19-16-21(32-26(31)18-5-4-6-20(29)15-18)11-13-27(19,2)25(22)12-14-28(23,24)3/h4-7,15,21-25H,8-14,16H2,1-3H3.

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

(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 3-iodobenzoate has a molecular weight of 546.49 g/mol, XLogP of 6.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 3-iodobenzoate is sourced from PubChem (CID 3657674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).