[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-phenyl-2-tetradecanoyloxyoctadecanoate

C57H92O5 — CID 90272924

About [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-phenyl-2-tetradecanoyloxyoctadecanoate

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-phenyl-2-tetradecanoyloxyoctadecanoate (PubChem CID 90272924) has the molecular formula C57H92O5 and a molecular weight of 857.36 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-phenyl-2-tetradecanoyloxyoctadecanoate.

Molecular Properties

• Compound Name: [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-phenyl-2-tetradecanoyloxyoctadecanoate
• PubChem CID: 90272924
• Molecular Formula: C57H92O5
• Molecular Weight: 857.36 g/mol
• Exact Mass: 856.69
• IUPAC Name: [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-phenyl-2-tetradecanoyloxyoctadecanoate
• SMILES: CCCCCCCCCCCCCCCCC(OC(=O)CCCCCCCCCCCCC)(C(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccccc1
• InChI: InChI=1S/C57H92O5/c1-5-7-9-11-13-15-17-18-19-21-23-25-27-32-42-57(46-33-29-28-30-34-46,62-53(59)35-31-26-24-22-20-16-14-12-10-8-6-2)54(60)61-52-39-38-50-49-37-36-47-45-48(58)40-43-55(47,3)51(49)41-44-56(50,52)4/h28-30,33-34,45,49-52H,5-27,31-32,35-44H2,1-4H3/t49-,50-,51-,52-,55-,56-,57?/m0/s1
• InChIKey: LTIOXTKHJDZUKH-AATBPMIHSA-N
• XLogP: 16.44
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 31
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.36
LogP ≤ 5	16.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-phenyl-2-tetradecanoyloxyoctadecanoate?

The IUPAC name of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-phenyl-2-tetradecanoyloxyoctadecanoate (CID 90272924) is [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-phenyl-2-tetradecanoyloxyoctadecanoate.

What is the SMILES notation for [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-phenyl-2-tetradecanoyloxyoctadecanoate?

The canonical SMILES for [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-phenyl-2-tetradecanoyloxyoctadecanoate is CCCCCCCCCCCCCCCCC(OC(=O)CCCCCCCCCCCCC)(C(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccccc1.

What is the InChIKey of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-phenyl-2-tetradecanoyloxyoctadecanoate?

The InChIKey is LTIOXTKHJDZUKH-AATBPMIHSA-N. The full InChI is InChI=1S/C57H92O5/c1-5-7-9-11-13-15-17-18-19-21-23-25-27-32-42-57(46-33-29-28-30-34-46,62-53(59)35-31-26-24-22-20-16-14-12-10-8-6-2)54(60)61-52-39-38-50-49-37-36-47-45-48(58)40-43-55(47,3)51(49)41-44-56(50,52)4/h28-30,33-34,45,49-52H,5-27,31-32,35-44H2,1-4H3/t49-,50-,51-,52-,55-,56-,57?/m0/s1.

What are the key properties of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-phenyl-2-tetradecanoyloxyoctadecanoate?

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-phenyl-2-tetradecanoyloxyoctadecanoate has a molecular weight of 857.36 g/mol, XLogP of 16.44, 31 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-phenyl-2-tetradecanoyloxyoctadecanoate is sourced from PubChem (CID 90272924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).