ethane;1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;1-(2-methoxy-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;(3E)-3-methylsulfinylpenta-1,3-diene

C59H95FN4O4S — CID 144732639

About ethane;1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;1-(2-methoxy-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;(3E)-3-methylsulfinylpenta-1,3-diene

ethane;1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;1-(2-methoxy-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;(3E)-3-methylsulfinylpenta-1,3-diene (PubChem CID 144732639) has the molecular formula C59H95FN4O4S and a molecular weight of 975.50 g/mol. Its IUPAC name is ethane;1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;1-(2-methoxy-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;(3E)-3-methylsulfinylpenta-1,3-diene.

Molecular Properties

• Compound Name: ethane;1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;1-(2-methoxy-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;(3E)-3-methylsulfinylpenta-1,3-diene
• PubChem CID: 144732639
• Molecular Formula: C59H95FN4O4S
• Molecular Weight: 975.50 g/mol
• Exact Mass: 974.71
• IUPAC Name: ethane;1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;1-(2-methoxy-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;(3E)-3-methylsulfinylpenta-1,3-diene
• SMILES: C=C/C(=C\C)S(C)=O.CC.CC.CC1CCC2C(C1)C(F)CC1C2CCC2(C)C(C(=O)Cn3cccn3)CCC12.COC1CC2C(CCC3C2CCC2(C)C(C(=O)Cn4cccn4)CCC32)CC1C
• InChI: InChI=1S/C25H38N2O2.C24H35FN2O.C6H10OS.2C2H6/c1-16-13-17-5-6-19-18(20(17)14-24(16)29-3)9-10-25(2)21(19)7-8-22(25)23(28)15-27-12-4-11-26-27;1-15-4-5-16-17-8-9-24(2)20(18(17)13-22(25)19(16)12-15)6-7-21(24)23(28)14-27-11-3-10-26-27;1-4-6(5-2)8(3)7;2*1-2/h4,11-12,16-22,24H,5-10,13-15H2,1-3H3;3,10-11,15-22H,4-9,12-14H2,1-2H3;4-5H,1H2,2-3H3;2*1-2H3/b;;6-5+
• InChIKey: REBBMSDPRFDJON-QZMYATHESA-N
• XLogP: 13.79
• TPSA: 96.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.50
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;1-(2-methoxy-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;(3E)-3-methylsulfinylpenta-1,3-diene?

The IUPAC name of ethane;1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;1-(2-methoxy-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;(3E)-3-methylsulfinylpenta-1,3-diene (CID 144732639) is ethane;1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;1-(2-methoxy-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;(3E)-3-methylsulfinylpenta-1,3-diene.

What is the SMILES notation for ethane;1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;1-(2-methoxy-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;(3E)-3-methylsulfinylpenta-1,3-diene?

The canonical SMILES for ethane;1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;1-(2-methoxy-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;(3E)-3-methylsulfinylpenta-1,3-diene is C=C/C(=C\C)S(C)=O.CC.CC.CC1CCC2C(C1)C(F)CC1C2CCC2(C)C(C(=O)Cn3cccn3)CCC12.COC1CC2C(CCC3C2CCC2(C)C(C(=O)Cn4cccn4)CCC32)CC1C.

What is the InChIKey of ethane;1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;1-(2-methoxy-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;(3E)-3-methylsulfinylpenta-1,3-diene?

The InChIKey is REBBMSDPRFDJON-QZMYATHESA-N. The full InChI is InChI=1S/C25H38N2O2.C24H35FN2O.C6H10OS.2C2H6/c1-16-13-17-5-6-19-18(20(17)14-24(16)29-3)9-10-25(2)21(19)7-8-22(25)23(28)15-27-12-4-11-26-27;1-15-4-5-16-17-8-9-24(2)20(18(17)13-22(25)19(16)12-15)6-7-21(24)23(28)14-27-11-3-10-26-27;1-4-6(5-2)8(3)7;2*1-2/h4,11-12,16-22,24H,5-10,13-15H2,1-3H3;3,10-11,15-22H,4-9,12-14H2,1-2H3;4-5H,1H2,2-3H3;2*1-2H3/b;;6-5+;;.

What are the key properties of ethane;1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;1-(2-methoxy-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;(3E)-3-methylsulfinylpenta-1,3-diene?

ethane;1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;1-(2-methoxy-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;(3E)-3-methylsulfinylpenta-1,3-diene has a molecular weight of 975.50 g/mol, XLogP of 13.79, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;1-(2-methoxy-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;(3E)-3-methylsulfinylpenta-1,3-diene is sourced from PubChem (CID 144732639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).