[(8S,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-iodobenzoate

C30H33IO6 — CID 22815221

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

[(8S,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-iodobenzoate (PubChem CID 22815221) has the molecular formula C30H33IO6 and a molecular weight of 616.49 g/mol. Its IUPAC name is [(8S,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-iodobenzoate.

Molecular Properties

• Compound Name: [(8S,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-iodobenzoate
• PubChem CID: 22815221
• Molecular Formula: C30H33IO6
• Molecular Weight: 616.49 g/mol
• Exact Mass: 616.13
• IUPAC Name: [(8S,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-iodobenzoate
• SMILES: CC(=O)OCC(=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/C30H33IO6/c1-18(32)36-17-26(34)30(37-27(35)19-5-4-6-21(31)15-19)14-11-25-23-8-7-20-16-22(33)9-12-28(20,2)24(23)10-13-29(25,30)3/h4-6,10,15-16,23,25H,7-9,11-14,17H2,1-3H3/t23-,25+,28+,29+,30+/m1/s1
• InChIKey: AJFQVOCQXUMPTJ-NGMULXAESA-N
• XLogP: 5.77
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.49
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [(8S,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-iodobenzoate?

The IUPAC name of [(8S,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-iodobenzoate (CID 22815221) is [(8S,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-iodobenzoate.

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

The canonical SMILES for [(8S,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-iodobenzoate is CC(=O)OCC(=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 [(8S,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-iodobenzoate?

The InChIKey is AJFQVOCQXUMPTJ-NGMULXAESA-N. The full InChI is InChI=1S/C30H33IO6/c1-18(32)36-17-26(34)30(37-27(35)19-5-4-6-21(31)15-19)14-11-25-23-8-7-20-16-22(33)9-12-28(20,2)24(23)10-13-29(25,30)3/h4-6,10,15-16,23,25H,7-9,11-14,17H2,1-3H3/t23-,25+,28+,29+,30+/m1/s1.

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

[(8S,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-iodobenzoate has a molecular weight of 616.49 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-iodobenzoate is sourced from PubChem (CID 22815221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).