[(3R,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate

C26H33IO3 — CID 40872367

About [(3R,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate

[(3R,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate (PubChem CID 40872367) has the molecular formula C26H33IO3 and a molecular weight of 520.45 g/mol. Its IUPAC name is [(3R,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate.

Molecular Properties

• Compound Name: [(3R,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate
• PubChem CID: 40872367
• Molecular Formula: C26H33IO3
• Molecular Weight: 520.45 g/mol
• Exact Mass: 520.15
• IUPAC Name: [(3R,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate
• SMILES: C[C@]12CC[C@@H](OC(=O)c3cccc(I)c3)C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@H]12
• InChI: InChI=1S/C26H33IO3/c1-25-12-10-19(30-24(29)16-4-3-5-18(27)14-16)15-17(25)6-7-20-21-8-9-23(28)26(21,2)13-11-22(20)25/h3-5,14,17,19-22H,6-13,15H2,1-2H3/t17-,19+,20-,21+,22+,25-,26-/m0/s1
• InChIKey: DNENTRDNKLNGCK-ABFLOZPJSA-N
• XLogP: 6.43
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.45
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate?

The IUPAC name of [(3R,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate (CID 40872367) is [(3R,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate.

What is the SMILES notation for [(3R,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate?

The canonical SMILES for [(3R,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate is C[C@]12CC[C@@H](OC(=O)c3cccc(I)c3)C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@H]12.

What is the InChIKey of [(3R,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate?

The InChIKey is DNENTRDNKLNGCK-ABFLOZPJSA-N. The full InChI is InChI=1S/C26H33IO3/c1-25-12-10-19(30-24(29)16-4-3-5-18(27)14-16)15-17(25)6-7-20-21-8-9-23(28)26(21,2)13-11-22(20)25/h3-5,14,17,19-22H,6-13,15H2,1-2H3/t17-,19+,20-,21+,22+,25-,26-/m0/s1.

What are the key properties of [(3R,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate?

[(3R,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate has a molecular weight of 520.45 g/mol, XLogP of 6.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate is sourced from PubChem (CID 40872367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).