4-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-1-[(6-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid

C45H66N4O5S — CID 130344493

About 4-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-1-[(6-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid

4-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-1-[(6-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 130344493) has the molecular formula C45H66N4O5S and a molecular weight of 775.11 g/mol. Its IUPAC name is 4-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-1-[(6-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-1-[(6-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 130344493
• Molecular Formula: C45H66N4O5S
• Molecular Weight: 775.11 g/mol
• Exact Mass: 774.48
• IUPAC Name: 4-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-1-[(6-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid
• SMILES: CC1(C)C(C2=CCC(COc3cccc(C(N)=O)n3)(C(=O)O)CC2)=CCC2(C)C1CCC1(C)C3CCC4(NCCN5CCS(=O)CC5)CCC[C@@H]4C3CCC12
• InChI: InChI=1S/C45H66N4O5S/c1-41(2)32(30-12-20-44(21-13-30,40(51)52)29-54-38-9-5-8-35(48-38)39(46)50)14-18-43(4)36(41)16-19-42(3)33-15-22-45(47-23-24-49-25-27-55(53)28-26-49)17-6-7-34(45)31(33)10-11-37(42)43/h5,8-9,12,14,31,33-34,36-37,47H,6-7,10-11,13,15-29H2,1-4H3,(H2,46,50)(H,51,52)/t31?,33?,34-,36?,37?,42?,43?,44?,45?/m1/s1
• InChIKey: BPYSOXYGNFCGGC-UKCSMGOJSA-N
• XLogP: 7.15
• TPSA: 134.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.11
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-1-[(6-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid (CID 130344493) is 4-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-1-[(6-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid.

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

The canonical SMILES for 4-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-1-[(6-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid is CC1(C)C(C2=CCC(COc3cccc(C(N)=O)n3)(C(=O)O)CC2)=CCC2(C)C1CCC1(C)C3CCC4(NCCN5CCS(=O)CC5)CCC[C@@H]4C3CCC12.

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

The InChIKey is BPYSOXYGNFCGGC-UKCSMGOJSA-N. The full InChI is InChI=1S/C45H66N4O5S/c1-41(2)32(30-12-20-44(21-13-30,40(51)52)29-54-38-9-5-8-35(48-38)39(46)50)14-18-43(4)36(41)16-19-42(3)33-15-22-45(47-23-24-49-25-27-55(53)28-26-49)17-6-7-34(45)31(33)10-11-37(42)43/h5,8-9,12,14,31,33-34,36-37,47H,6-7,10-11,13,15-29H2,1-4H3,(H2,46,50)(H,51,52)/t31?,33?,34-,36?,37?,42?,43?,44?,45?/m1/s1.

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

4-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-1-[(6-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 775.11 g/mol, XLogP of 7.15, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-1-[(6-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 130344493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).