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]methyl]cyclohexane-1-carboxylic acid

C43H70N2O4S — CID 123292529

About 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]methyl]cyclohexane-1-carboxylic acid

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]methyl]cyclohexane-1-carboxylic acid (PubChem CID 123292529) has the molecular formula C43H70N2O4S and a molecular weight of 711.11 g/mol. Its IUPAC name is 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]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 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]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 123292529
• Molecular Formula: C43H70N2O4S
• Molecular Weight: 711.11 g/mol
• Exact Mass: 710.51
• IUPAC Name: 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]methyl]cyclohexane-1-carboxylic acid
• SMILES: C=C(C)C1CCC2(NCCN3CCS(=O)(=O)CC3)CCC3(C)C(CCC4C5(C)CC=C(CC6CCC(C(=O)O)CC6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C43H70N2O4S/c1-29(2)33-15-19-43(44-22-23-45-24-26-50(48,49)27-25-45)21-20-41(6)34(37(33)43)12-13-36-40(5)17-14-32(28-30-8-10-31(11-9-30)38(46)47)39(3,4)35(40)16-18-42(36,41)7/h14,30-31,33-37,44H,1,8-13,15-28H2,2-7H3,(H,46,47)
• InChIKey: QLJASCHXJRUBMT-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.11
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	2
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)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]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 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]methyl]cyclohexane-1-carboxylic acid (CID 123292529) is 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]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 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]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 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]methyl]cyclohexane-1-carboxylic acid is C=C(C)C1CCC2(NCCN3CCS(=O)(=O)CC3)CCC3(C)C(CCC4C5(C)CC=C(CC6CCC(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)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]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is QLJASCHXJRUBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H70N2O4S/c1-29(2)33-15-19-43(44-22-23-45-24-26-50(48,49)27-25-45)21-20-41(6)34(37(33)43)12-13-36-40(5)17-14-32(28-30-8-10-31(11-9-30)38(46)47)39(3,4)35(40)16-18-42(36,41)7/h14,30-31,33-37,44H,1,8-13,15-28H2,2-7H3,(H,46,47).

What are the key properties of 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]methyl]cyclohexane-1-carboxylic acid?

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]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 711.11 g/mol, XLogP of 8.53, 8 rotatable bonds, 2 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)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]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123292529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).