4-[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-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-[(6-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid

C49H72N4O6S — CID 166697558

About 4-[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-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-[(6-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid

4-[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-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-[(6-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 166697558) has the molecular formula C49H72N4O6S and a molecular weight of 845.20 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-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-[(6-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-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-[(6-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 166697558
• Molecular Formula: C49H72N4O6S
• Molecular Weight: 845.20 g/mol
• Exact Mass: 844.52
• IUPAC Name: 4-[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-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-[(6-carbamoyl-2-pyridinyl)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](CCC4[C@@]5(C)CC=C(C6=CCC(COc7cccc(C(N)=O)n7)(C(=O)O)CC6)C(C)(C)C5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C49H72N4O6S/c1-32(2)34-15-22-49(51-25-26-53-27-29-60(57,58)30-28-53)24-23-46(6)36(41(34)49)11-12-39-45(5)18-16-35(44(3,4)38(45)17-19-47(39,46)7)33-13-20-48(21-14-33,43(55)56)31-59-40-10-8-9-37(52-40)42(50)54/h8-10,13,16,34,36,38-39,41,51H,1,11-12,14-15,17-31H2,2-7H3,(H2,50,54)(H,55,56)/t34-,36+,38?,39?,41+,45-,46+,47+,48?,49-/m0/s1
• InChIKey: HLKHONAEDKMNAY-LXXAHLMQSA-N
• XLogP: 8.01
• TPSA: 151.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.20
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	3
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,11aS,13aR,13bR)-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-[(6-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 4-[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-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-[(6-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid (CID 166697558) is 4-[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-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-[(6-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 4-[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-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-[(6-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 4-[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-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-[(6-carbamoyl-2-pyridinyl)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](CCC4[C@@]5(C)CC=C(C6=CCC(COc7cccc(C(N)=O)n7)(C(=O)O)CC6)C(C)(C)C5CC[C@]43C)[C@@H]12.

What is the InChIKey of 4-[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-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-[(6-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is HLKHONAEDKMNAY-LXXAHLMQSA-N. The full InChI is InChI=1S/C49H72N4O6S/c1-32(2)34-15-22-49(51-25-26-53-27-29-60(57,58)30-28-53)24-23-46(6)36(41(34)49)11-12-39-45(5)18-16-35(44(3,4)38(45)17-19-47(39,46)7)33-13-20-48(21-14-33,43(55)56)31-59-40-10-8-9-37(52-40)42(50)54/h8-10,13,16,34,36,38-39,41,51H,1,11-12,14-15,17-31H2,2-7H3,(H2,50,54)(H,55,56)/t34-,36+,38?,39?,41+,45-,46+,47+,48?,49-/m0/s1.

What are the key properties of 4-[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-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-[(6-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

4-[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-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-[(6-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 845.20 g/mol, XLogP of 8.01, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-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-[(6-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 166697558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).