4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C41H60N2O6S — CID 123430319

About 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 123430319) has the molecular formula C41H60N2O6S and a molecular weight of 709.01 g/mol. Its IUPAC name is 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• PubChem CID: 123430319
• Molecular Formula: C41H60N2O6S
• Molecular Weight: 709.01 g/mol
• Exact Mass: 708.42
• IUPAC Name: 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• SMILES: CC1(C)C(c2ccc(C(=O)O)cc2)=CCC2(C)C1CCC1(C)C2CCC2C3C(C(=O)CO)CCC3(NCCN3CCS(=O)(=O)CC3)CCC21C
• InChI: InChI=1S/C41H60N2O6S/c1-37(2)30(27-6-8-28(9-7-27)36(46)47)13-15-38(3)33(37)14-16-40(5)34(38)11-10-31-35-29(32(45)26-44)12-17-41(35,19-18-39(31,40)4)42-20-21-43-22-24-50(48,49)25-23-43/h6-9,13,29,31,33-35,42,44H,10-12,14-26H2,1-5H3,(H,46,47)
• InChIKey: RJDXANLZCOOFND-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.01
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The IUPAC name of 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 123430319) is 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

What is the SMILES notation for 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The canonical SMILES for 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is CC1(C)C(c2ccc(C(=O)O)cc2)=CCC2(C)C1CCC1(C)C2CCC2C3C(C(=O)CO)CCC3(NCCN3CCS(=O)(=O)CC3)CCC21C.

What is the InChIKey of 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The InChIKey is RJDXANLZCOOFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60N2O6S/c1-37(2)30(27-6-8-28(9-7-27)36(46)47)13-15-38(3)33(37)14-16-40(5)34(38)11-10-31-35-29(32(45)26-44)12-17-41(35,19-18-39(31,40)4)42-20-21-43-22-24-50(48,49)25-23-43/h6-9,13,29,31,33-35,42,44H,10-12,14-26H2,1-5H3,(H,46,47).

What are the key properties of 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 709.01 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 123430319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).