4-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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

C50H88N2O10S — CID 168784631

About 4-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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 168784631) has the molecular formula C50H88N2O10S and a molecular weight of 909.32 g/mol. Its IUPAC name is 4-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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: 168784631
• Molecular Formula: C50H88N2O10S
• Molecular Weight: 909.32 g/mol
• Exact Mass: 908.62
• IUPAC Name: 4-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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: COCCOCCOCCO[C@H](C)[C@@H](CN[C@]12CC[C@@H](C(C)C)[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/C50H88N2O10S/c1-34(2)36-14-19-50(51-33-38(52-22-30-63(56,57)31-23-52)35(3)61-29-28-60-27-26-59-25-24-58-11)21-20-48(9)37(43(36)50)12-13-40-47(8)17-16-41(62-42(53)32-45(4,5)44(54)55)46(6,7)39(47)15-18-49(40,48)10/h34-41,43,51H,12-33H2,1-11H3,(H,54,55)/t35-,36+,37-,38-,39+,40-,41+,43-,47+,48-,49-,50+/m1/s1
• InChIKey: PCIFIXXQVIZBSW-COLSPIBMSA-N
• XLogP: 7.66
• TPSA: 149.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.32
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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 168784631) is 4-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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 COCCOCCOCCO[C@H](C)[C@@H](CN[C@]12CC[C@@H](C(C)C)[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-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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 PCIFIXXQVIZBSW-COLSPIBMSA-N. The full InChI is InChI=1S/C50H88N2O10S/c1-34(2)36-14-19-50(51-33-38(52-22-30-63(56,57)31-23-52)35(3)61-29-28-60-27-26-59-25-24-58-11)21-20-48(9)37(43(36)50)12-13-40-47(8)17-16-41(62-42(53)32-45(4,5)44(54)55)46(6,7)39(47)15-18-49(40,48)10/h34-41,43,51H,12-33H2,1-11H3,(H,54,55)/t35-,36+,37-,38-,39+,40-,41+,43-,47+,48-,49-,50+/m1/s1.

What are the key properties of 4-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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 909.32 g/mol, XLogP of 7.66, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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 168784631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).