ethane;methyl 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate

C43H69FN2O4S — CID 144681898

About ethane;methyl 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate

ethane;methyl 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate (PubChem CID 144681898) has the molecular formula C43H69FN2O4S and a molecular weight of 729.10 g/mol. Its IUPAC name is ethane;methyl 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: ethane;methyl 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate
• PubChem CID: 144681898
• Molecular Formula: C43H69FN2O4S
• Molecular Weight: 729.10 g/mol
• Exact Mass: 728.50
• IUPAC Name: ethane;methyl 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate
• SMILES: CC.CC.COC(=O)c1ccc(C2=CC[C@@]3(C)C(CC[C@@]4(C)C5CC[C@@]6(NCCN7CCS(=O)(=O)CC7)CCC[C@@H]6[C@H]5CCC43)C2(C)C)cc1F
• InChI: InChI=1S/C39H57FN2O4S.2C2H6/c1-36(2)29(26-8-9-28(32(40)25-26)35(43)46-5)12-16-38(4)33(36)14-17-37(3)30-13-18-39(15-6-7-31(39)27(30)10-11-34(37)38)41-19-20-42-21-23-47(44,45)24-22-42;2*1-2/h8-9,12,25,27,30-31,33-34,41H,6-7,10-11,13-24H2,1-5H3;2*1-2H3/t27-,30?,31+,33?,34?,37-,38-,39-;;/m0../s1
• InChIKey: VMKQAHRKMOPKFE-DFBPBMILSA-N
• XLogP: 9.20
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.10
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate?

The IUPAC name of ethane;methyl 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate (CID 144681898) is ethane;methyl 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate.

What is the SMILES notation for ethane;methyl 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate?

The canonical SMILES for ethane;methyl 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate is CC.CC.COC(=O)c1ccc(C2=CC[C@@]3(C)C(CC[C@@]4(C)C5CC[C@@]6(NCCN7CCS(=O)(=O)CC7)CCC[C@@H]6[C@H]5CCC43)C2(C)C)cc1F.

What is the InChIKey of ethane;methyl 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate?

The InChIKey is VMKQAHRKMOPKFE-DFBPBMILSA-N. The full InChI is InChI=1S/C39H57FN2O4S.2C2H6/c1-36(2)29(26-8-9-28(32(40)25-26)35(43)46-5)12-16-38(4)33(36)14-17-37(3)30-13-18-39(15-6-7-31(39)27(30)10-11-34(37)38)41-19-20-42-21-23-47(44,45)24-22-42;2*1-2/h8-9,12,25,27,30-31,33-34,41H,6-7,10-11,13-24H2,1-5H3;2*1-2H3/t27-,30?,31+,33?,34?,37-,38-,39-;;/m0../s1.

What are the key properties of ethane;methyl 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate?

ethane;methyl 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate has a molecular weight of 729.10 g/mol, XLogP of 9.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate is sourced from PubChem (CID 144681898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).