(1R)-4-[(1S,2S,8R,9R,10R,13S,14R,19R)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-2,14,18,18-tetramethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid

C43H67FN2O4S — CID 153354618

About (1R)-4-[(1S,2S,8R,9R,10R,13S,14R,19R)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-2,14,18,18-tetramethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid

(1R)-4-[(1S,2S,8R,9R,10R,13S,14R,19R)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-2,14,18,18-tetramethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 153354618) has the molecular formula C43H67FN2O4S and a molecular weight of 727.08 g/mol. Its IUPAC name is (1R)-4-[(1S,2S,8R,9R,10R,13S,14R,19R)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-2,14,18,18-tetramethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-4-[(1S,2S,8R,9R,10R,13S,14R,19R)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-2,14,18,18-tetramethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 153354618
• Molecular Formula: C43H67FN2O4S
• Molecular Weight: 727.08 g/mol
• Exact Mass: 726.48
• IUPAC Name: (1R)-4-[(1S,2S,8R,9R,10R,13S,14R,19R)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-2,14,18,18-tetramethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid
• SMILES: C=C(C)[C@@H]1CCC2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@H]4[C@@H]3CCC[C@H]3C(C)(C)C(C5=CC[C@@](CF)(C(=O)O)CC5)=CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C43H67FN2O4S/c1-29(2)31-14-19-43(45-22-23-46-24-26-51(49,50)27-25-46)21-20-40(5)33-8-7-9-36-39(3,4)32(30-12-17-42(28-44,18-13-30)38(47)48)15-16-41(36,6)34(33)10-11-35(40)37(31)43/h12,15,31,33-37,45H,1,7-11,13-14,16-28H2,2-6H3,(H,47,48)/t31-,33-,34-,35+,36-,37+,40-,41+,42+,43?/m0/s1
• InChIKey: VNTNPVYMDKPVIW-VTPHXZBGSA-N
• XLogP: 8.40
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.08
LogP ≤ 5	8.40
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 (1R)-4-[(1S,2S,8R,9R,10R,13S,14R,19R)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-2,14,18,18-tetramethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of (1R)-4-[(1S,2S,8R,9R,10R,13S,14R,19R)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-2,14,18,18-tetramethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid (CID 153354618) is (1R)-4-[(1S,2S,8R,9R,10R,13S,14R,19R)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-2,14,18,18-tetramethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for (1R)-4-[(1S,2S,8R,9R,10R,13S,14R,19R)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-2,14,18,18-tetramethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for (1R)-4-[(1S,2S,8R,9R,10R,13S,14R,19R)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-2,14,18,18-tetramethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid is C=C(C)[C@@H]1CCC2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@H]4[C@@H]3CCC[C@H]3C(C)(C)C(C5=CC[C@@](CF)(C(=O)O)CC5)=CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R)-4-[(1S,2S,8R,9R,10R,13S,14R,19R)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-2,14,18,18-tetramethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid?

The InChIKey is VNTNPVYMDKPVIW-VTPHXZBGSA-N. The full InChI is InChI=1S/C43H67FN2O4S/c1-29(2)31-14-19-43(45-22-23-46-24-26-51(49,50)27-25-46)21-20-40(5)33-8-7-9-36-39(3,4)32(30-12-17-42(28-44,18-13-30)38(47)48)15-16-41(36,6)34(33)10-11-35(40)37(31)43/h12,15,31,33-37,45H,1,7-11,13-14,16-28H2,2-6H3,(H,47,48)/t31-,33-,34-,35+,36-,37+,40-,41+,42+,43?/m0/s1.

What are the key properties of (1R)-4-[(1S,2S,8R,9R,10R,13S,14R,19R)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-2,14,18,18-tetramethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid?

(1R)-4-[(1S,2S,8R,9R,10R,13S,14R,19R)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-2,14,18,18-tetramethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 727.08 g/mol, XLogP of 8.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-4-[(1S,2S,8R,9R,10R,13S,14R,19R)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-2,14,18,18-tetramethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 153354618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).