4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylic acid

C48H73F3N4O5S — CID 139493914

About 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylic acid

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 139493914) has the molecular formula C48H73F3N4O5S and a molecular weight of 875.20 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 139493914
• Molecular Formula: C48H73F3N4O5S
• Molecular Weight: 875.20 g/mol
• Exact Mass: 874.53
• IUPAC Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(O)(O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(COc7cc(C(F)(F)F)n(C)n7)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C48H73F3N4O5S/c1-31(2)33-13-20-47(52-23-24-55-25-27-61(58,59)28-26-55)22-21-44(6)35(40(33)47)9-10-37-43(5)16-14-34(42(3,4)36(43)15-17-45(37,44)7)32-11-18-46(19-12-32,41(56)57)30-60-39-29-38(48(49,50)51)54(8)53-39/h11,14,29,33,35-37,40,52,58-59H,1,9-10,12-13,15-28,30H2,2-8H3,(H,56,57)/t33-,35+,36-,37+,40+,43-,44+,45+,46?,47-/m0/s1
• InChIKey: RUZZRGWLJCVIDX-FTPYVYGFSA-N
• XLogP: 10.60
• TPSA: 120.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.20
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylic acid (CID 139493914) is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(O)(O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(COc7cc(C(F)(F)F)n(C)n7)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is RUZZRGWLJCVIDX-FTPYVYGFSA-N. The full InChI is InChI=1S/C48H73F3N4O5S/c1-31(2)33-13-20-47(52-23-24-55-25-27-61(58,59)28-26-55)22-21-44(6)35(40(33)47)9-10-37-43(5)16-14-34(42(3,4)36(43)15-17-45(37,44)7)32-11-18-46(19-12-32,41(56)57)30-60-39-29-38(48(49,50)51)54(8)53-39/h11,14,29,33,35-37,40,52,58-59H,1,9-10,12-13,15-28,30H2,2-8H3,(H,56,57)/t33-,35+,36-,37+,40+,43-,44+,45+,46?,47-/m0/s1.

What are the key properties of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylic acid?

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 875.20 g/mol, XLogP of 10.60, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 139493914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).