(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 2-iodobenzoate

C25H27IO3 — CID 53461764

About (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 2-iodobenzoate

(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 2-iodobenzoate (PubChem CID 53461764) has the molecular formula C25H27IO3 and a molecular weight of 502.39 g/mol. Its IUPAC name is (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 2-iodobenzoate.

Molecular Properties

• Compound Name: (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 2-iodobenzoate
• PubChem CID: 53461764
• Molecular Formula: C25H27IO3
• Molecular Weight: 502.39 g/mol
• Exact Mass: 502.10
• IUPAC Name: (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 2-iodobenzoate
• SMILES: CC12CCC3c4ccc(OC(=O)c5ccccc5I)cc4CCC3C1CCC2O
• InChI: InChI=1S/C25H27IO3/c1-25-13-12-18-17-9-7-16(29-24(28)20-4-2-3-5-22(20)26)14-15(17)6-8-19(18)21(25)10-11-23(25)27/h2-5,7,9,14,18-19,21,23,27H,6,8,10-13H2,1H3
• InChIKey: PDYZTYQFBVSZTJ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.39
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 2-iodobenzoate?

The IUPAC name of (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 2-iodobenzoate (CID 53461764) is (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 2-iodobenzoate.

What is the SMILES notation for (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 2-iodobenzoate?

The canonical SMILES for (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 2-iodobenzoate is CC12CCC3c4ccc(OC(=O)c5ccccc5I)cc4CCC3C1CCC2O.

What is the InChIKey of (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 2-iodobenzoate?

The InChIKey is PDYZTYQFBVSZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27IO3/c1-25-13-12-18-17-9-7-16(29-24(28)20-4-2-3-5-22(20)26)14-15(17)6-8-19(18)21(25)10-11-23(25)27/h2-5,7,9,14,18-19,21,23,27H,6,8,10-13H2,1H3.

What are the key properties of (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 2-iodobenzoate?

(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 2-iodobenzoate has a molecular weight of 502.39 g/mol, XLogP of 5.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 2-iodobenzoate is sourced from PubChem (CID 53461764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).