6-[1-butan-2-yl-4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxypyrrol-3-yl]-2-(1-methoxy-3,3-dimethylbutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid

C₅₀H₉₀N₂O₇ — CID 123263081

About 6-[1-butan-2-yl-4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxypyrrol-3-yl]-2-(1-methoxy-3,3-dimethylbutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid

6-[1-butan-2-yl-4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxypyrrol-3-yl]-2-(1-methoxy-3,3-dimethylbutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid (PubChem CID 123263081) has the molecular formula C₅₀H₉₀N₂O₇ and a molecular weight of 831.28 g/mol. Its IUPAC name is 6-[1-butan-2-yl-4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxypyrrol-3-yl]-2-(1-methoxy-3,3-dimethylbutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid.

Molecular Properties

• Compound Name: 6-[1-butan-2-yl-4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxypyrrol-3-yl]-2-(1-methoxy-3,3-dimethylbutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid
• PubChem CID: 123263081
• Molecular Formula: C₅₀H₉₀N₂O₇
• Molecular Weight: 831.28 g/mol
• Exact Mass: 830.67
• IUPAC Name: 6-[1-butan-2-yl-4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxypyrrol-3-yl]-2-(1-methoxy-3,3-dimethylbutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid
• SMILES: CCC(C)n1c(O)c(C(C)(C)CC(C)(C)C(C)(C)c2c(C(C)(C)CC(C)(C)C)c(O)n(C)c2O)c(C(C)(C)C(C)(C)CC(C)(C)C(C(=O)O)C(COC)C(C)(C)C)c1O
• InChI: InChI=1S/C50H90N2O7/c1-25-30(2)52-39(55)34(36(40(52)56)50(21,22)47(15,16)28-45(11,12)32(41(57)58)31(26-59-24)43(6,7)8)46(13,14)29-48(17,18)49(19,20)35-33(37(53)51(23)38(35)54)44(9,10)27-42(3,4)5/h30-32,53-56H,25-29H2,1-24H3,(H,57,58)
• InChIKey: RNMWKBNUZNTCPE-UHFFFAOYSA-N
• XLogP: 12.74
• TPSA: 137.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.28
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[1-butan-2-yl-4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxypyrrol-3-yl]-2-(1-methoxy-3,3-dimethylbutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid?

The IUPAC name of 6-[1-butan-2-yl-4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxypyrrol-3-yl]-2-(1-methoxy-3,3-dimethylbutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid (CID 123263081) is 6-[1-butan-2-yl-4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxypyrrol-3-yl]-2-(1-methoxy-3,3-dimethylbutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid.

What is the SMILES notation for 6-[1-butan-2-yl-4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxypyrrol-3-yl]-2-(1-methoxy-3,3-dimethylbutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid?

The canonical SMILES for 6-[1-butan-2-yl-4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxypyrrol-3-yl]-2-(1-methoxy-3,3-dimethylbutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid is CCC(C)n1c(O)c(C(C)(C)CC(C)(C)C(C)(C)c2c(C(C)(C)CC(C)(C)C)c(O)n(C)c2O)c(C(C)(C)C(C)(C)CC(C)(C)C(C(=O)O)C(COC)C(C)(C)C)c1O.

What is the InChIKey of 6-[1-butan-2-yl-4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxypyrrol-3-yl]-2-(1-methoxy-3,3-dimethylbutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid?

The InChIKey is RNMWKBNUZNTCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H90N2O7/c1-25-30(2)52-39(55)34(36(40(52)56)50(21,22)47(15,16)28-45(11,12)32(41(57)58)31(26-59-24)43(6,7)8)46(13,14)29-48(17,18)49(19,20)35-33(37(53)51(23)38(35)54)44(9,10)27-42(3,4)5/h30-32,53-56H,25-29H2,1-24H3,(H,57,58).

What are the key properties of 6-[1-butan-2-yl-4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxypyrrol-3-yl]-2-(1-methoxy-3,3-dimethylbutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid?

6-[1-butan-2-yl-4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxypyrrol-3-yl]-2-(1-methoxy-3,3-dimethylbutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid has a molecular weight of 831.28 g/mol, XLogP of 12.74, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-butan-2-yl-4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxypyrrol-3-yl]-2-(1-methoxy-3,3-dimethylbutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid is sourced from PubChem (CID 123263081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123263081 — identifiers, structure, computed properties (public domain)

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