6-[4-[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]benzoyl]oxy-4-hydroxyoxane-2-carboxylic acid

C48H70N2O8S — CID 123218294

About 6-[4-[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]benzoyl]oxy-4-hydroxyoxane-2-carboxylic acid

6-[4-[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]benzoyl]oxy-4-hydroxyoxane-2-carboxylic acid (PubChem CID 123218294) has the molecular formula C48H70N2O8S and a molecular weight of 835.16 g/mol. Its IUPAC name is 6-[4-[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]benzoyl]oxy-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[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]benzoyl]oxy-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 123218294
• Molecular Formula: C48H70N2O8S
• Molecular Weight: 835.16 g/mol
• Exact Mass: 834.49
• IUPAC Name: 6-[4-[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]benzoyl]oxy-4-hydroxyoxane-2-carboxylic acid
• SMILES: C=C(C)C1CCC2(NCCN3CCS(=O)(=O)CC3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)OC7CC(O)CC(C(=O)O)O7)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C48H70N2O8S/c1-30(2)34-14-19-48(49-22-23-50-24-26-59(55,56)27-25-50)21-20-46(6)36(41(34)48)12-13-39-45(5)17-15-35(44(3,4)38(45)16-18-47(39,46)7)31-8-10-32(11-9-31)43(54)58-40-29-33(51)28-37(57-40)42(52)53/h8-11,15,33-34,36-41,49,51H,1,12-14,16-29H2,2-7H3,(H,52,53)
• InChIKey: JWJYRSIJVPDVSK-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 142.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.16
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[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]benzoyl]oxy-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[4-[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]benzoyl]oxy-4-hydroxyoxane-2-carboxylic acid (CID 123218294) is 6-[4-[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]benzoyl]oxy-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[4-[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]benzoyl]oxy-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[4-[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]benzoyl]oxy-4-hydroxyoxane-2-carboxylic acid is C=C(C)C1CCC2(NCCN3CCS(=O)(=O)CC3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)OC7CC(O)CC(C(=O)O)O7)cc6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 6-[4-[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]benzoyl]oxy-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is JWJYRSIJVPDVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H70N2O8S/c1-30(2)34-14-19-48(49-22-23-50-24-26-59(55,56)27-25-50)21-20-46(6)36(41(34)48)12-13-39-45(5)17-15-35(44(3,4)38(45)16-18-47(39,46)7)31-8-10-32(11-9-31)43(54)58-40-29-33(51)28-37(57-40)42(52)53/h8-11,15,33-34,36-41,49,51H,1,12-14,16-29H2,2-7H3,(H,52,53).

What are the key properties of 6-[4-[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]benzoyl]oxy-4-hydroxyoxane-2-carboxylic acid?

6-[4-[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]benzoyl]oxy-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 835.16 g/mol, XLogP of 7.52, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[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]benzoyl]oxy-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 123218294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).