4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-[2-(1,1-dioxo-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-[2-[(4-bromo-2-pyridinyl)oxy]ethyl]cyclohex-3-ene-1-carboxylic acid

C49H72BrN3O5S — CID 166697443

About 4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-[2-(1,1-dioxo-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-[2-[(4-bromo-2-pyridinyl)oxy]ethyl]cyclohex-3-ene-1-carboxylic acid

4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-[2-(1,1-dioxo-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-[2-[(4-bromo-2-pyridinyl)oxy]ethyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 166697443) has the molecular formula C49H72BrN3O5S and a molecular weight of 895.10 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-[2-(1,1-dioxo-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-[2-[(4-bromo-2-pyridinyl)oxy]ethyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-[2-(1,1-dioxo-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-[2-[(4-bromo-2-pyridinyl)oxy]ethyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 166697443
• Molecular Formula: C49H72BrN3O5S
• Molecular Weight: 895.10 g/mol
• Exact Mass: 893.44
• IUPAC Name: 4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-[2-(1,1-dioxo-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-[2-[(4-bromo-2-pyridinyl)oxy]ethyl]cyclohex-3-ene-1-carboxylic acid
• SMILES: C=C(C)C1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC=C(C6=CCC(CCOc7cc(Br)ccn7)(C(=O)O)CC6)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C49H72BrN3O5S/c1-33(2)36-12-20-49(52-25-26-53-27-30-59(56,57)31-28-53)22-21-46(6)38(42(36)49)8-9-40-45(5)16-13-37(44(3,4)39(45)14-17-47(40,46)7)34-10-18-48(19-11-34,43(54)55)23-29-58-41-32-35(50)15-24-51-41/h10,13,15,24,32,36,38-40,42,52H,1,8-9,11-12,14,16-23,25-31H2,2-7H3,(H,54,55)/t36?,38-,39?,40?,42?,45+,46-,47-,48?,49+/m1/s1
• InChIKey: YURSBPVEHZNWAP-JQZWEBPLSA-N
• XLogP: 10.06
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.10
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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,11aS,13aR)-3a-[2-(1,1-dioxo-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-[2-[(4-bromo-2-pyridinyl)oxy]ethyl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-[2-(1,1-dioxo-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-[2-[(4-bromo-2-pyridinyl)oxy]ethyl]cyclohex-3-ene-1-carboxylic acid (CID 166697443) is 4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-[2-(1,1-dioxo-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-[2-[(4-bromo-2-pyridinyl)oxy]ethyl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-[2-(1,1-dioxo-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-[2-[(4-bromo-2-pyridinyl)oxy]ethyl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-[2-(1,1-dioxo-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-[2-[(4-bromo-2-pyridinyl)oxy]ethyl]cyclohex-3-ene-1-carboxylic acid is C=C(C)C1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC=C(C6=CCC(CCOc7cc(Br)ccn7)(C(=O)O)CC6)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of 4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-[2-(1,1-dioxo-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-[2-[(4-bromo-2-pyridinyl)oxy]ethyl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is YURSBPVEHZNWAP-JQZWEBPLSA-N. The full InChI is InChI=1S/C49H72BrN3O5S/c1-33(2)36-12-20-49(52-25-26-53-27-30-59(56,57)31-28-53)22-21-46(6)38(42(36)49)8-9-40-45(5)16-13-37(44(3,4)39(45)14-17-47(40,46)7)34-10-18-48(19-11-34,43(54)55)23-29-58-41-32-35(50)15-24-51-41/h10,13,15,24,32,36,38-40,42,52H,1,8-9,11-12,14,16-23,25-31H2,2-7H3,(H,54,55)/t36?,38-,39?,40?,42?,45+,46-,47-,48?,49+/m1/s1.

What are the key properties of 4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-[2-(1,1-dioxo-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-[2-[(4-bromo-2-pyridinyl)oxy]ethyl]cyclohex-3-ene-1-carboxylic acid?

4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-[2-(1,1-dioxo-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-[2-[(4-bromo-2-pyridinyl)oxy]ethyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 895.10 g/mol, XLogP of 10.06, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-[2-(1,1-dioxo-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-[2-[(4-bromo-2-pyridinyl)oxy]ethyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 166697443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).