4-[3a-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoylamino]methyl]-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]benzoic acid

C44H65N3O5S — CID 78127065

About 4-[3a-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoylamino]methyl]-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]benzoic acid

4-[3a-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoylamino]methyl]-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]benzoic acid (PubChem CID 78127065) has the molecular formula C44H65N3O5S and a molecular weight of 748.09 g/mol. Its IUPAC name is 4-[3a-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoylamino]methyl]-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]benzoic acid.

Molecular Properties

• Compound Name: 4-[3a-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoylamino]methyl]-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]benzoic acid
• PubChem CID: 78127065
• Molecular Formula: C44H65N3O5S
• Molecular Weight: 748.09 g/mol
• Exact Mass: 747.46
• IUPAC Name: 4-[3a-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoylamino]methyl]-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]benzoic acid
• SMILES: C=C(C)C1CCC2(CNC(=O)NCCN3CCS(=O)(=O)CC3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C44H65N3O5S/c1-29(2)32-14-19-44(28-46-39(50)45-22-23-47-24-26-53(51,52)27-25-47)21-20-42(6)34(37(32)44)12-13-36-41(5)17-15-33(30-8-10-31(11-9-30)38(48)49)40(3,4)35(41)16-18-43(36,42)7/h8-11,15,32,34-37H,1,12-14,16-28H2,2-7H3,(H,48,49)(H2,45,46,50)
• InChIKey: MZJSTPKCMRRIIQ-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.09
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3a-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoylamino]methyl]-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]benzoic acid?

The IUPAC name of 4-[3a-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoylamino]methyl]-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]benzoic acid (CID 78127065) is 4-[3a-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoylamino]methyl]-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]benzoic acid.

What is the SMILES notation for 4-[3a-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoylamino]methyl]-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]benzoic acid?

The canonical SMILES for 4-[3a-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoylamino]methyl]-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]benzoic acid is C=C(C)C1CCC2(CNC(=O)NCCN3CCS(=O)(=O)CC3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 4-[3a-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoylamino]methyl]-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]benzoic acid?

The InChIKey is MZJSTPKCMRRIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H65N3O5S/c1-29(2)32-14-19-44(28-46-39(50)45-22-23-47-24-26-53(51,52)27-25-47)21-20-42(6)34(37(32)44)12-13-36-41(5)17-15-33(30-8-10-31(11-9-30)38(48)49)40(3,4)35(41)16-18-43(36,42)7/h8-11,15,32,34-37H,1,12-14,16-28H2,2-7H3,(H,48,49)(H2,45,46,50).

What are the key properties of 4-[3a-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoylamino]methyl]-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]benzoic acid?

4-[3a-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoylamino]methyl]-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]benzoic acid has a molecular weight of 748.09 g/mol, XLogP of 8.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3a-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoylamino]methyl]-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]benzoic acid is sourced from PubChem (CID 78127065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).