(1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-phenyl-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid

C49H69FN2O4S — CID 121346589

About (1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-phenyl-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid

(1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-phenyl-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 121346589) has the molecular formula C49H69FN2O4S and a molecular weight of 801.17 g/mol. Its IUPAC name is (1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-phenyl-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-phenyl-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 121346589
• Molecular Formula: C49H69FN2O4S
• Molecular Weight: 801.17 g/mol
• Exact Mass: 800.50
• IUPAC Name: (1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-phenyl-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid
• SMILES: CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](CF)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NCCN2CCS(=O)(=O)CC2)C=C1c1ccccc1
• InChI: InChI=1S/C49H69FN2O4S/c1-33(2)41-36(34-11-9-8-10-12-34)31-49(51-25-26-52-27-29-57(55,56)30-28-52)24-23-46(6)38(42(41)49)13-14-40-45(5)19-17-37(44(3,4)39(45)18-20-47(40,46)7)35-15-21-48(32-50,22-16-35)43(53)54/h8-12,15,17,31,33,38-40,51H,13-14,16,18-30,32H2,1-7H3,(H,53,54)/t38-,39+,40-,45+,46-,47-,48+,49-/m1/s1
• InChIKey: YVFOSKAXYDJHAH-UORDLKRPSA-N
• XLogP: 9.85
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.17
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-phenyl-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of (1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-phenyl-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid (CID 121346589) is (1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-phenyl-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for (1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-phenyl-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for (1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-phenyl-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](CF)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NCCN2CCS(=O)(=O)CC2)C=C1c1ccccc1.

What is the InChIKey of (1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-phenyl-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid?

The InChIKey is YVFOSKAXYDJHAH-UORDLKRPSA-N. The full InChI is InChI=1S/C49H69FN2O4S/c1-33(2)41-36(34-11-9-8-10-12-34)31-49(51-25-26-52-27-29-57(55,56)30-28-52)24-23-46(6)38(42(41)49)13-14-40-45(5)19-17-37(44(3,4)39(45)18-20-47(40,46)7)35-15-21-48(32-50,22-16-35)43(53)54/h8-12,15,17,31,33,38-40,51H,13-14,16,18-30,32H2,1-7H3,(H,53,54)/t38-,39+,40-,45+,46-,47-,48+,49-/m1/s1.

What are the key properties of (1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-phenyl-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid?

(1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-phenyl-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 801.17 g/mol, XLogP of 9.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-2-phenyl-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 121346589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).