(1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-[(1S,7S)-7-methyl-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]-2-oxoethyl]amino]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid

C45H67FN2O5S — CID 163700387

About (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-[(1S,7S)-7-methyl-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]-2-oxoethyl]amino]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid

(1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-[(1S,7S)-7-methyl-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]-2-oxoethyl]amino]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 163700387) has the molecular formula C45H67FN2O5S and a molecular weight of 767.10 g/mol. Its IUPAC name is (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-[(1S,7S)-7-methyl-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]-2-oxoethyl]amino]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-[(1S,7S)-7-methyl-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]-2-oxoethyl]amino]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 163700387
• Molecular Formula: C45H67FN2O5S
• Molecular Weight: 767.10 g/mol
• Exact Mass: 766.48
• IUPAC Name: (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-[(1S,7S)-7-methyl-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]-2-oxoethyl]amino]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(NCC(=O)N3C[C@@H]4[C@@H](C)C3CS4(=O)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](CF)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C45H67FN2O5S/c1-27(2)30-13-20-45(47-23-37(49)48-24-34-28(3)33(48)25-54(34,52)53)22-21-42(7)32(38(30)45)9-10-36-41(6)16-14-31(40(4,5)35(41)15-17-43(36,42)8)29-11-18-44(26-46,19-12-29)39(50)51/h11,14,28,30,32-36,38,47H,1,9-10,12-13,15-26H2,2-8H3,(H,50,51)/t28-,30-,32+,33?,34+,35-,36+,38+,41-,42+,43+,44-,45-/m0/s1
• InChIKey: KAMALPHNNKIONP-JDHAKYFOSA-N
• XLogP: 8.32
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.10
LogP ≤ 5	8.32
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 (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-[(1S,7S)-7-methyl-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]-2-oxoethyl]amino]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-[(1S,7S)-7-methyl-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]-2-oxoethyl]amino]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid (CID 163700387) is (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-[(1S,7S)-7-methyl-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]-2-oxoethyl]amino]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-[(1S,7S)-7-methyl-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]-2-oxoethyl]amino]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-[(1S,7S)-7-methyl-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]-2-oxoethyl]amino]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(NCC(=O)N3C[C@@H]4[C@@H](C)C3CS4(=O)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](CF)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-[(1S,7S)-7-methyl-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]-2-oxoethyl]amino]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid?

The InChIKey is KAMALPHNNKIONP-JDHAKYFOSA-N. The full InChI is InChI=1S/C45H67FN2O5S/c1-27(2)30-13-20-45(47-23-37(49)48-24-34-28(3)33(48)25-54(34,52)53)22-21-42(7)32(38(30)45)9-10-36-41(6)16-14-31(40(4,5)35(41)15-17-43(36,42)8)29-11-18-44(26-46,19-12-29)39(50)51/h11,14,28,30,32-36,38,47H,1,9-10,12-13,15-26H2,2-8H3,(H,50,51)/t28-,30-,32+,33?,34+,35-,36+,38+,41-,42+,43+,44-,45-/m0/s1.

What are the key properties of (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-[(1S,7S)-7-methyl-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]-2-oxoethyl]amino]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid?

(1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-[(1S,7S)-7-methyl-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]-2-oxoethyl]amino]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 767.10 g/mol, XLogP of 8.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-[(1S,7S)-7-methyl-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]-2-oxoethyl]amino]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 163700387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).