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

C27H42O3 — CID 70121570

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

[(8R,9S,10R,13S,14S,17S)-2,2,13-trimethyl-3-oxo-1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate (PubChem CID 70121570) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17S)-2,2,13-trimethyl-3-oxo-1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate.

Molecular Properties

• Compound Name: [(8R,9S,10R,13S,14S,17S)-2,2,13-trimethyl-3-oxo-1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate
• PubChem CID: 70121570
• Molecular Formula: C27H42O3
• Molecular Weight: 414.63 g/mol
• Exact Mass: 414.31
• IUPAC Name: [(8R,9S,10R,13S,14S,17S)-2,2,13-trimethyl-3-oxo-1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate
• SMILES: CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(C)(C)C[C@@H]4[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H42O3/c1-5-6-7-8-9-25(29)30-24-13-12-22-20-11-10-18-16-23(28)26(2,3)17-21(18)19(20)14-15-27(22,24)4/h16,19-22,24H,5-15,17H2,1-4H3/t19-,20+,21-,22-,24-,27-/m0/s1
• InChIKey: CUDOPUUSUDFQLQ-KPPSHLBDSA-N
• XLogP: 6.65
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.63
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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)-2,2,13-trimethyl-3-oxo-1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate?

The IUPAC name of [(8R,9S,10R,13S,14S,17S)-2,2,13-trimethyl-3-oxo-1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate (CID 70121570) is [(8R,9S,10R,13S,14S,17S)-2,2,13-trimethyl-3-oxo-1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate.

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

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

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

The InChIKey is CUDOPUUSUDFQLQ-KPPSHLBDSA-N. The full InChI is InChI=1S/C27H42O3/c1-5-6-7-8-9-25(29)30-24-13-12-22-20-11-10-18-16-23(28)26(2,3)17-21(18)19(20)14-15-27(22,24)4/h16,19-22,24H,5-15,17H2,1-4H3/t19-,20+,21-,22-,24-,27-/m0/s1.

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

[(8R,9S,10R,13S,14S,17S)-2,2,13-trimethyl-3-oxo-1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate has a molecular weight of 414.63 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,10R,13S,14S,17S)-2,2,13-trimethyl-3-oxo-1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate is sourced from PubChem (CID 70121570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).