[(7S,8R,9S,13S,14S,17R)-17-acetyloxy-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate

C29H36O5 — CID 22796241

About [(7S,8R,9S,13S,14S,17R)-17-acetyloxy-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate

[(7S,8R,9S,13S,14S,17R)-17-acetyloxy-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 22796241) has the molecular formula C29H36O5 and a molecular weight of 464.60 g/mol. Its IUPAC name is [(7S,8R,9S,13S,14S,17R)-17-acetyloxy-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

• Compound Name: [(7S,8R,9S,13S,14S,17R)-17-acetyloxy-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate
• PubChem CID: 22796241
• Molecular Formula: C29H36O5
• Molecular Weight: 464.60 g/mol
• Exact Mass: 464.26
• IUPAC Name: [(7S,8R,9S,13S,14S,17R)-17-acetyloxy-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate
• SMILES: C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3[C@@H](OC(C)=O)Cc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C
• InChI: InChI=1S/C29H36O5/c1-5-29(34-19(3)31)15-13-25-27-24(12-14-28(25,29)4)23-11-10-22(33-21-8-6-7-9-21)16-20(23)17-26(27)32-18(2)30/h1,10-11,16,21,24-27H,6-9,12-15,17H2,2-4H3/t24-,25+,26+,27-,28+,29+/m1/s1
• InChIKey: MGKKXNJVWVOWDU-RTSBVXMDSA-N
• XLogP: 5.34
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.60
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7S,8R,9S,13S,14S,17R)-17-acetyloxy-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate?

The IUPAC name of [(7S,8R,9S,13S,14S,17R)-17-acetyloxy-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate (CID 22796241) is [(7S,8R,9S,13S,14S,17R)-17-acetyloxy-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate.

What is the SMILES notation for [(7S,8R,9S,13S,14S,17R)-17-acetyloxy-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate?

The canonical SMILES for [(7S,8R,9S,13S,14S,17R)-17-acetyloxy-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate is C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3[C@@H](OC(C)=O)Cc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C.

What is the InChIKey of [(7S,8R,9S,13S,14S,17R)-17-acetyloxy-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate?

The InChIKey is MGKKXNJVWVOWDU-RTSBVXMDSA-N. The full InChI is InChI=1S/C29H36O5/c1-5-29(34-19(3)31)15-13-25-27-24(12-14-28(25,29)4)23-11-10-22(33-21-8-6-7-9-21)16-20(23)17-26(27)32-18(2)30/h1,10-11,16,21,24-27H,6-9,12-15,17H2,2-4H3/t24-,25+,26+,27-,28+,29+/m1/s1.

What are the key properties of [(7S,8R,9S,13S,14S,17R)-17-acetyloxy-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate?

[(7S,8R,9S,13S,14S,17R)-17-acetyloxy-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 464.60 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,8R,9S,13S,14S,17R)-17-acetyloxy-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 22796241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).