4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylsulfanylpropyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C44H74N2O6S2 — CID 168784655

About 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylsulfanylpropyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylsulfanylpropyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 168784655) has the molecular formula C44H74N2O6S2 and a molecular weight of 791.22 g/mol. Its IUPAC name is 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylsulfanylpropyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylsulfanylpropyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 168784655
• Molecular Formula: C44H74N2O6S2
• Molecular Weight: 791.22 g/mol
• Exact Mass: 790.50
• IUPAC Name: 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylsulfanylpropyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CSC[C@H](CN[C@]12CC[C@@H](C3(C)CC3)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C44H74N2O6S2/c1-38(2,37(48)49)26-35(47)52-34-14-15-41(6)32(39(34,3)4)13-16-43(8)33(41)11-10-31-36-30(40(5)18-19-40)12-17-44(36,21-20-42(31,43)7)45-27-29(28-53-9)46-22-24-54(50,51)25-23-46/h29-34,36,45H,10-28H2,1-9H3,(H,48,49)/t29-,30+,31+,32-,33+,34-,36+,41-,42+,43+,44-/m0/s1
• InChIKey: YDASQURSDUNXPP-NEHPUSPYSA-N
• XLogP: 8.08
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.22
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylsulfanylpropyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylsulfanylpropyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 168784655) is 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylsulfanylpropyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylsulfanylpropyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylsulfanylpropyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CSC[C@H](CN[C@]12CC[C@@H](C3(C)CC3)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)N1CCS(=O)(=O)CC1.

What is the InChIKey of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylsulfanylpropyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is YDASQURSDUNXPP-NEHPUSPYSA-N. The full InChI is InChI=1S/C44H74N2O6S2/c1-38(2,37(48)49)26-35(47)52-34-14-15-41(6)32(39(34,3)4)13-16-43(8)33(41)11-10-31-36-30(40(5)18-19-40)12-17-44(36,21-20-42(31,43)7)45-27-29(28-53-9)46-22-24-54(50,51)25-23-46/h29-34,36,45H,10-28H2,1-9H3,(H,48,49)/t29-,30+,31+,32-,33+,34-,36+,41-,42+,43+,44-/m0/s1.

What are the key properties of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylsulfanylpropyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylsulfanylpropyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 791.22 g/mol, XLogP of 8.08, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylsulfanylpropyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 168784655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).