[(2S)-2-(6-ethyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propyl] acetate

C26H42O3 — CID 145403386

About [(2S)-2-(6-ethyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propyl] acetate

[(2S)-2-(6-ethyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propyl] acetate (PubChem CID 145403386) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is [(2S)-2-(6-ethyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propyl] acetate.

Molecular Properties

• Compound Name: [(2S)-2-(6-ethyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propyl] acetate
• PubChem CID: 145403386
• Molecular Formula: C26H42O3
• Molecular Weight: 402.62 g/mol
• Exact Mass: 402.31
• IUPAC Name: [(2S)-2-(6-ethyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propyl] acetate
• SMILES: CCC1CC2C(CCC3(C)C2CCC3[C@H](C)COC(C)=O)C2(C)CCC(=O)CC12
• InChI: InChI=1S/C26H42O3/c1-6-18-13-20-22-8-7-21(16(2)15-29-17(3)27)25(22,4)12-10-23(20)26(5)11-9-19(28)14-24(18)26/h16,18,20-24H,6-15H2,1-5H3/t16-,18?,20?,21?,22?,23?,24?,25?,26?/m1/s1
• InChIKey: JNMOVKPUMCAJTM-RYGDVNPNSA-N
• XLogP: 6.05
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.62
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(6-ethyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propyl] acetate?

The IUPAC name of [(2S)-2-(6-ethyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propyl] acetate (CID 145403386) is [(2S)-2-(6-ethyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propyl] acetate.

What is the SMILES notation for [(2S)-2-(6-ethyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propyl] acetate?

The canonical SMILES for [(2S)-2-(6-ethyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propyl] acetate is CCC1CC2C(CCC3(C)C2CCC3[C@H](C)COC(C)=O)C2(C)CCC(=O)CC12.

What is the InChIKey of [(2S)-2-(6-ethyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propyl] acetate?

The InChIKey is JNMOVKPUMCAJTM-RYGDVNPNSA-N. The full InChI is InChI=1S/C26H42O3/c1-6-18-13-20-22-8-7-21(16(2)15-29-17(3)27)25(22,4)12-10-23(20)26(5)11-9-19(28)14-24(18)26/h16,18,20-24H,6-15H2,1-5H3/t16-,18?,20?,21?,22?,23?,24?,25?,26?/m1/s1.

What are the key properties of [(2S)-2-(6-ethyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propyl] acetate?

[(2S)-2-(6-ethyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propyl] acetate has a molecular weight of 402.62 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(6-ethyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propyl] acetate is sourced from PubChem (CID 145403386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).