4-[(5aR)-5a,5b,8,11a-tetramethyl-3a-[[1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]amino]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid

C39H59F3N2O3S — CID 144944850

About 4-[(5aR)-5a,5b,8,11a-tetramethyl-3a-[[1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]amino]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid

4-[(5aR)-5a,5b,8,11a-tetramethyl-3a-[[1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]amino]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 144944850) has the molecular formula C39H59F3N2O3S and a molecular weight of 692.97 g/mol. Its IUPAC name is 4-[(5aR)-5a,5b,8,11a-tetramethyl-3a-[[1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]amino]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(5aR)-5a,5b,8,11a-tetramethyl-3a-[[1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]amino]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 144944850
• Molecular Formula: C39H59F3N2O3S
• Molecular Weight: 692.97 g/mol
• Exact Mass: 692.42
• IUPAC Name: 4-[(5aR)-5a,5b,8,11a-tetramethyl-3a-[[1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]amino]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid
• SMILES: CC1C(C2=CCC(C(=O)O)CC2)=CCC2(C)C1CCC1(C)C2CCC2C3CCCC3(NC(CN3CCS(=O)CC3)C(F)(F)F)CC[C@]21C
• InChI: InChI=1S/C39H59F3N2O3S/c1-25-28(26-7-9-27(10-8-26)34(45)46)13-16-35(2)29(25)14-17-37(4)32(35)12-11-30-31-6-5-15-38(31,19-18-36(30,37)3)43-33(39(40,41)42)24-44-20-22-48(47)23-21-44/h7,13,25,27,29-33,43H,5-6,8-12,14-24H2,1-4H3,(H,45,46)/t25?,27?,29?,30?,31?,32?,33?,35?,36-,37?,38?/m1/s1
• InChIKey: MHQLPUFLQFACED-ZOJRLAANSA-N
• XLogP: 8.14
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.97
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(5aR)-5a,5b,8,11a-tetramethyl-3a-[[1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]amino]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 4-[(5aR)-5a,5b,8,11a-tetramethyl-3a-[[1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]amino]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid (CID 144944850) is 4-[(5aR)-5a,5b,8,11a-tetramethyl-3a-[[1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]amino]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 4-[(5aR)-5a,5b,8,11a-tetramethyl-3a-[[1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]amino]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 4-[(5aR)-5a,5b,8,11a-tetramethyl-3a-[[1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]amino]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid is CC1C(C2=CCC(C(=O)O)CC2)=CCC2(C)C1CCC1(C)C2CCC2C3CCCC3(NC(CN3CCS(=O)CC3)C(F)(F)F)CC[C@]21C.

What is the InChIKey of 4-[(5aR)-5a,5b,8,11a-tetramethyl-3a-[[1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]amino]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is MHQLPUFLQFACED-ZOJRLAANSA-N. The full InChI is InChI=1S/C39H59F3N2O3S/c1-25-28(26-7-9-27(10-8-26)34(45)46)13-16-35(2)29(25)14-17-37(4)32(35)12-11-30-31-6-5-15-38(31,19-18-36(30,37)3)43-33(39(40,41)42)24-44-20-22-48(47)23-21-44/h7,13,25,27,29-33,43H,5-6,8-12,14-24H2,1-4H3,(H,45,46)/t25?,27?,29?,30?,31?,32?,33?,35?,36-,37?,38?/m1/s1.

What are the key properties of 4-[(5aR)-5a,5b,8,11a-tetramethyl-3a-[[1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]amino]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid?

4-[(5aR)-5a,5b,8,11a-tetramethyl-3a-[[1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]amino]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 692.97 g/mol, XLogP of 8.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5aR)-5a,5b,8,11a-tetramethyl-3a-[[1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]amino]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 144944850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).