[2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate

C24H32O4 — CID 146633442

About [2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate

[2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate (PubChem CID 146633442) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is [2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate.

Molecular Properties

• Compound Name: [2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
• PubChem CID: 146633442
• Molecular Formula: C24H32O4
• Molecular Weight: 384.52 g/mol
• Exact Mass: 384.23
• IUPAC Name: [2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
• SMILES: CC(=O)OCC(=O)[C@H]1[C@H](C)CC2C3CCC4=CC(=O)CCC4(C)C3=CCC21C
• InChI: InChI=1S/C24H32O4/c1-14-11-20-18-6-5-16-12-17(26)7-9-23(16,3)19(18)8-10-24(20,4)22(14)21(27)13-28-15(2)25/h8,12,14,18,20,22H,5-7,9-11,13H2,1-4H3/t14-,18?,20?,22-,23?,24?/m1/s1
• InChIKey: IXUGESPAEDDYKG-BYQLABQASA-N
• XLogP: 4.43
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.52
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate?

The IUPAC name of [2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate (CID 146633442) is [2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate.

What is the SMILES notation for [2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate?

The canonical SMILES for [2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate is CC(=O)OCC(=O)[C@H]1[C@H](C)CC2C3CCC4=CC(=O)CCC4(C)C3=CCC21C.

What is the InChIKey of [2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate?

The InChIKey is IXUGESPAEDDYKG-BYQLABQASA-N. The full InChI is InChI=1S/C24H32O4/c1-14-11-20-18-6-5-16-12-17(26)7-9-23(16,3)19(18)8-10-24(20,4)22(14)21(27)13-28-15(2)25/h8,12,14,18,20,22H,5-7,9-11,13H2,1-4H3/t14-,18?,20?,22-,23?,24?/m1/s1.

What are the key properties of [2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate?

[2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate has a molecular weight of 384.52 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate is sourced from PubChem (CID 146633442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).