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

IUPAC6-[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
SMILESCCC(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
InChIInChI=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)
InChIKeyRNMWKBNUZNTCPE-UHFFFAOYSA-N
MW831.28 g/mol
LogP12.74
Rot. Bonds18

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 Name6-[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 CID123263081
Molecular FormulaC50H90N2O7
Molecular Weight831.28 g/mol
Exact Mass830.67
IUPAC Name6-[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
SMILESCCC(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
InChIInChI=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)
InChIKeyRNMWKBNUZNTCPE-UHFFFAOYSA-N
XLogP12.74
TPSA137.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.28
LogP ≤ 512.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

Bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate
CID 54519142
3-Tert-butyl-4-[2,2,3,3-tetraethyl-4-[1-[2-[3-(2-ethyl-2-methylbutyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]ethyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]-4-methylpentyl]oxolan-2-one
CID 90872194
Bis[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl] decanedioate
CID 91264550
1-[1-(1-Butyl-4-tert-butyl-2,5-dihydroxypyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one
CID 91462134
6-[4-[5-[2,5-Dihydroxy-1-methyl-4-(2,4,4-trimethyloctan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid
CID 123489492
6-[1-Butyl-4-[5-[1-[3-(dimethylamino)propyl]-2,5-dihydroxy-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxypyrrol-3-yl]-2-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid
CID 123714054
6-[4-[5-[1-[3-(Dimethylamino)propyl]-2,5-dihydroxy-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid
CID 123766380
3-[6-[2,5-Dihydroxy-4-(3-methylpentan-3-yl)-1-propoxypyrrol-3-yl]-3,4,4-triethyl-5-methylhexan-3-yl]-4-(3-ethyl-2,3-dimethylpentyl)-1-methylpyrrole-2,5-diol
CID 123995256

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).