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

C27H42O3 — CID 168849518

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

[(7S,10R,13S,17S)-7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate (PubChem CID 168849518) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is [(7S,10R,13S,17S)-7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate.

Molecular Properties

• Compound Name: [(7S,10R,13S,17S)-7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate
• PubChem CID: 168849518
• Molecular Formula: C27H42O3
• Molecular Weight: 414.63 g/mol
• Exact Mass: 414.31
• IUPAC Name: [(7S,10R,13S,17S)-7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate
• SMILES: CCCCCCC(=O)O[C@H]1CCC2C3C(C)CC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C27H42O3/c1-5-6-7-8-9-24(29)30-23-11-10-21-25-18(2)16-19-17-20(28)12-14-26(19,3)22(25)13-15-27(21,23)4/h17-18,21-23,25H,5-16H2,1-4H3/t18?,21?,22?,23-,25?,26-,27-/m0/s1
• InChIKey: NEZVIQWOOVPOHF-RXAPYTFVSA-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 [(7S,10R,13S,17S)-7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate?

The IUPAC name of [(7S,10R,13S,17S)-7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate (CID 168849518) is [(7S,10R,13S,17S)-7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate.

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

The canonical SMILES for [(7S,10R,13S,17S)-7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate is CCCCCCC(=O)O[C@H]1CCC2C3C(C)CC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.

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

The InChIKey is NEZVIQWOOVPOHF-RXAPYTFVSA-N. The full InChI is InChI=1S/C27H42O3/c1-5-6-7-8-9-24(29)30-23-11-10-21-25-18(2)16-19-17-20(28)12-14-26(19,3)22(25)13-15-27(21,23)4/h17-18,21-23,25H,5-16H2,1-4H3/t18?,21?,22?,23-,25?,26-,27-/m0/s1.

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

[(7S,10R,13S,17S)-7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-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 [(7S,10R,13S,17S)-7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate is sourced from PubChem (CID 168849518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).