methyl (8S,10S,13S,14S,17R)-17-(3-iodobenzoyl)oxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

C28H31IO5 — CID 70564618

About methyl (8S,10S,13S,14S,17R)-17-(3-iodobenzoyl)oxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

methyl (8S,10S,13S,14S,17R)-17-(3-iodobenzoyl)oxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 70564618) has the molecular formula C28H31IO5 and a molecular weight of 574.46 g/mol. Its IUPAC name is methyl (8S,10S,13S,14S,17R)-17-(3-iodobenzoyl)oxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

• Compound Name: methyl (8S,10S,13S,14S,17R)-17-(3-iodobenzoyl)oxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 70564618
• Molecular Formula: C28H31IO5
• Molecular Weight: 574.46 g/mol
• Exact Mass: 574.12
• IUPAC Name: methyl (8S,10S,13S,14S,17R)-17-(3-iodobenzoyl)oxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
• SMILES: COC(=O)[C@@]1(OC(=O)c2cccc(I)c2)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C
• InChI: InChI=1S/C28H31IO5/c1-26-12-9-20(30)16-18(26)7-8-21-22(26)10-13-27(2)23(21)11-14-28(27,25(32)33-3)34-24(31)17-5-4-6-19(29)15-17/h4-6,10,15-16,21,23H,7-9,11-14H2,1-3H3/t21-,23+,26+,27+,28+/m1/s1
• InChIKey: QIOJTQXEZUHNSH-NVZURLRVSA-N
• XLogP: 5.81
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.46
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 methyl (8S,10S,13S,14S,17R)-17-(3-iodobenzoyl)oxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?

The IUPAC name of methyl (8S,10S,13S,14S,17R)-17-(3-iodobenzoyl)oxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (CID 70564618) is methyl (8S,10S,13S,14S,17R)-17-(3-iodobenzoyl)oxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.

What is the SMILES notation for methyl (8S,10S,13S,14S,17R)-17-(3-iodobenzoyl)oxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?

The canonical SMILES for methyl (8S,10S,13S,14S,17R)-17-(3-iodobenzoyl)oxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is COC(=O)[C@@]1(OC(=O)c2cccc(I)c2)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C.

What is the InChIKey of methyl (8S,10S,13S,14S,17R)-17-(3-iodobenzoyl)oxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?

The InChIKey is QIOJTQXEZUHNSH-NVZURLRVSA-N. The full InChI is InChI=1S/C28H31IO5/c1-26-12-9-20(30)16-18(26)7-8-21-22(26)10-13-27(2)23(21)11-14-28(27,25(32)33-3)34-24(31)17-5-4-6-19(29)15-17/h4-6,10,15-16,21,23H,7-9,11-14H2,1-3H3/t21-,23+,26+,27+,28+/m1/s1.

What are the key properties of methyl (8S,10S,13S,14S,17R)-17-(3-iodobenzoyl)oxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?

methyl (8S,10S,13S,14S,17R)-17-(3-iodobenzoyl)oxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 574.46 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S,10S,13S,14S,17R)-17-(3-iodobenzoyl)oxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 70564618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).