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

C26H31IO3 — CID 163071573

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

[(3R,5S,8R,10S,13R,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate (PubChem CID 163071573) has the molecular formula C26H31IO3 and a molecular weight of 518.44 g/mol. Its IUPAC name is [(3R,5S,8R,10S,13R,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate.

Molecular Properties

• Compound Name: [(3R,5S,8R,10S,13R,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate
• PubChem CID: 163071573
• Molecular Formula: C26H31IO3
• Molecular Weight: 518.44 g/mol
• Exact Mass: 518.13
• IUPAC Name: [(3R,5S,8R,10S,13R,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate
• SMILES: C[C@@]12CC=C3[C@H](CC[C@H]4C[C@H](OC(=O)c5cccc(I)c5)CC[C@]34C)[C@@H]1CCC2=O
• InChI: InChI=1S/C26H31IO3/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/h3-5,11,14,17,19-21H,6-10,12-13,15H2,1-2H3/t17-,19+,20+,21-,25-,26+/m0/s1
• InChIKey: MYHSEBYRFQDMAH-OSZMHEIBSA-N
• XLogP: 6.35
• 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	518.44
LogP ≤ 5	6.35
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 [(3R,5S,8R,10S,13R,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate?

The IUPAC name of [(3R,5S,8R,10S,13R,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate (CID 163071573) is [(3R,5S,8R,10S,13R,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate.

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

The canonical SMILES for [(3R,5S,8R,10S,13R,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate is C[C@@]12CC=C3[C@H](CC[C@H]4C[C@H](OC(=O)c5cccc(I)c5)CC[C@]34C)[C@@H]1CCC2=O.

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

The InChIKey is MYHSEBYRFQDMAH-OSZMHEIBSA-N. The full InChI is InChI=1S/C26H31IO3/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/h3-5,11,14,17,19-21H,6-10,12-13,15H2,1-2H3/t17-,19+,20+,21-,25-,26+/m0/s1.

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

[(3R,5S,8R,10S,13R,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate has a molecular weight of 518.44 g/mol, XLogP of 6.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,8R,10S,13R,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate is sourced from PubChem (CID 163071573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).