(E)-4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-N-[4-(trifluoromethoxy)phenyl]sulfinylbut-2-enamide

C30H34F3NO4S — CID 145403402

About (E)-4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-N-[4-(trifluoromethoxy)phenyl]sulfinylbut-2-enamide

(E)-4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-N-[4-(trifluoromethoxy)phenyl]sulfinylbut-2-enamide (PubChem CID 145403402) has the molecular formula C30H34F3NO4S and a molecular weight of 561.67 g/mol. Its IUPAC name is (E)-4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-N-[4-(trifluoromethoxy)phenyl]sulfinylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-N-[4-(trifluoromethoxy)phenyl]sulfinylbut-2-enamide
• PubChem CID: 145403402
• Molecular Formula: C30H34F3NO4S
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.22
• IUPAC Name: (E)-4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-N-[4-(trifluoromethoxy)phenyl]sulfinylbut-2-enamide
• SMILES: CC12CCC(=O)C=C1C=CC1C2CCC2(C)C(C/C=C/C(=O)NS(=O)c3ccc(OC(F)(F)F)cc3)CCC12
• InChI: InChI=1S/C30H34F3NO4S/c1-28-17-15-26-24(12-6-20-18-21(35)14-16-29(20,26)2)25(28)13-7-19(28)4-3-5-27(36)34-39(37)23-10-8-22(9-11-23)38-30(31,32)33/h3,5-6,8-12,18-19,24-26H,4,7,13-17H2,1-2H3,(H,34,36)/b5-3+
• InChIKey: OHMNENUVJUOUQC-HWKANZROSA-N
• XLogP: 6.59
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-N-[4-(trifluoromethoxy)phenyl]sulfinylbut-2-enamide?

The IUPAC name of (E)-4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-N-[4-(trifluoromethoxy)phenyl]sulfinylbut-2-enamide (CID 145403402) is (E)-4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-N-[4-(trifluoromethoxy)phenyl]sulfinylbut-2-enamide.

What is the SMILES notation for (E)-4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-N-[4-(trifluoromethoxy)phenyl]sulfinylbut-2-enamide?

The canonical SMILES for (E)-4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-N-[4-(trifluoromethoxy)phenyl]sulfinylbut-2-enamide is CC12CCC(=O)C=C1C=CC1C2CCC2(C)C(C/C=C/C(=O)NS(=O)c3ccc(OC(F)(F)F)cc3)CCC12.

What is the InChIKey of (E)-4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-N-[4-(trifluoromethoxy)phenyl]sulfinylbut-2-enamide?

The InChIKey is OHMNENUVJUOUQC-HWKANZROSA-N. The full InChI is InChI=1S/C30H34F3NO4S/c1-28-17-15-26-24(12-6-20-18-21(35)14-16-29(20,26)2)25(28)13-7-19(28)4-3-5-27(36)34-39(37)23-10-8-22(9-11-23)38-30(31,32)33/h3,5-6,8-12,18-19,24-26H,4,7,13-17H2,1-2H3,(H,34,36)/b5-3+.

What are the key properties of (E)-4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-N-[4-(trifluoromethoxy)phenyl]sulfinylbut-2-enamide?

(E)-4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-N-[4-(trifluoromethoxy)phenyl]sulfinylbut-2-enamide has a molecular weight of 561.67 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-N-[4-(trifluoromethoxy)phenyl]sulfinylbut-2-enamide is sourced from PubChem (CID 145403402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).