1-[2,5-dihydroxy-3-[3-[4,6,8-tris[3-(1-acetyl-2,5-dihydroxypyrrol-3-yl)propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl]pyrrol-1-yl]ethanone

C40H60N4O16Si4 — CID 91604464

IUPAC1-[2,5-dihydroxy-3-[3-[4,6,8-tris[3-(1-acetyl-2,5-dihydroxypyrrol-3-yl)propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl]pyrrol-1-yl]ethanone
SMILESCC(=O)n1c(O)cc(CCC[Si]2(C)O[Si](C)(CCCc3cc(O)n(C(C)=O)c3O)O[Si](C)(CCCc3cc(O)n(C(C)=O)c3O)O[Si](C)(CCCc3cc(O)n(C(C)=O)c3O)O2)c1O
InChIInChI=1S/C40H60N4O16Si4/c1-25(45)41-33(49)21-29(37(41)53)13-9-17-61(5)57-62(6,18-10-14-30-22-34(50)42(26(2)46)38(30)54)59-64(8,20-12-16-32-24-36(52)44(28(4)48)40(32)56)60-63(7,58-61)19-11-15-31-23-35(51)43(27(3)47)39(31)55/h21-24,49-56H,9-20H2,1-8H3
InChIKeyIFFKCTYVQKHKMG-UHFFFAOYSA-N
MW965.28 g/mol
LogP6.38
Rot. Bonds16

About 1-[2,5-dihydroxy-3-[3-[4,6,8-tris[3-(1-acetyl-2,5-dihydroxypyrrol-3-yl)propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl]pyrrol-1-yl]ethanone

1-[2,5-dihydroxy-3-[3-[4,6,8-tris[3-(1-acetyl-2,5-dihydroxypyrrol-3-yl)propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl]pyrrol-1-yl]ethanone (PubChem CID 91604464) has the molecular formula C40H60N4O16Si4 and a molecular weight of 965.28 g/mol. Its IUPAC name is 1-[2,5-dihydroxy-3-[3-[4,6,8-tris[3-(1-acetyl-2,5-dihydroxypyrrol-3-yl)propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl]pyrrol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2,5-dihydroxy-3-[3-[4,6,8-tris[3-(1-acetyl-2,5-dihydroxypyrrol-3-yl)propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl]pyrrol-1-yl]ethanone
PubChem CID91604464
Molecular FormulaC40H60N4O16Si4
Molecular Weight965.28 g/mol
Exact Mass964.31
IUPAC Name1-[2,5-dihydroxy-3-[3-[4,6,8-tris[3-(1-acetyl-2,5-dihydroxypyrrol-3-yl)propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl]pyrrol-1-yl]ethanone
SMILESCC(=O)n1c(O)cc(CCC[Si]2(C)O[Si](C)(CCCc3cc(O)n(C(C)=O)c3O)O[Si](C)(CCCc3cc(O)n(C(C)=O)c3O)O[Si](C)(CCCc3cc(O)n(C(C)=O)c3O)O2)c1O
InChIInChI=1S/C40H60N4O16Si4/c1-25(45)41-33(49)21-29(37(41)53)13-9-17-61(5)57-62(6,18-10-14-30-22-34(50)42(26(2)46)38(30)54)59-64(8,20-12-16-32-24-36(52)44(28(4)48)40(32)56)60-63(7,58-61)19-11-15-31-23-35(51)43(27(3)47)39(31)55/h21-24,49-56H,9-20H2,1-8H3
InChIKeyIFFKCTYVQKHKMG-UHFFFAOYSA-N
XLogP6.38
TPSA286.76 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500965.28
LogP ≤ 56.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 1-[2,5-dihydroxy-3-[3-[4,6,8-tris[3-(1-acetyl-2,5-dihydroxypyrrol-3-yl)propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl]pyrrol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dihydroxy-3-[3-[4,6,8-tris[3-(1-acetyl-2,5-dihydroxypyrrol-3-yl)propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl]pyrrol-1-yl]ethanone?
The IUPAC name of 1-[2,5-dihydroxy-3-[3-[4,6,8-tris[3-(1-acetyl-2,5-dihydroxypyrrol-3-yl)propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl]pyrrol-1-yl]ethanone (CID 91604464) is 1-[2,5-dihydroxy-3-[3-[4,6,8-tris[3-(1-acetyl-2,5-dihydroxypyrrol-3-yl)propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl]pyrrol-1-yl]ethanone.
What is the SMILES notation for 1-[2,5-dihydroxy-3-[3-[4,6,8-tris[3-(1-acetyl-2,5-dihydroxypyrrol-3-yl)propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl]pyrrol-1-yl]ethanone?
The canonical SMILES for 1-[2,5-dihydroxy-3-[3-[4,6,8-tris[3-(1-acetyl-2,5-dihydroxypyrrol-3-yl)propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl]pyrrol-1-yl]ethanone is CC(=O)n1c(O)cc(CCC[Si]2(C)O[Si](C)(CCCc3cc(O)n(C(C)=O)c3O)O[Si](C)(CCCc3cc(O)n(C(C)=O)c3O)O[Si](C)(CCCc3cc(O)n(C(C)=O)c3O)O2)c1O.
What is the InChIKey of 1-[2,5-dihydroxy-3-[3-[4,6,8-tris[3-(1-acetyl-2,5-dihydroxypyrrol-3-yl)propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl]pyrrol-1-yl]ethanone?
The InChIKey is IFFKCTYVQKHKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N4O16Si4/c1-25(45)41-33(49)21-29(37(41)53)13-9-17-61(5)57-62(6,18-10-14-30-22-34(50)42(26(2)46)38(30)54)59-64(8,20-12-16-32-24-36(52)44(28(4)48)40(32)56)60-63(7,58-61)19-11-15-31-23-35(51)43(27(3)47)39(31)55/h21-24,49-56H,9-20H2,1-8H3.
What are the key properties of 1-[2,5-dihydroxy-3-[3-[4,6,8-tris[3-(1-acetyl-2,5-dihydroxypyrrol-3-yl)propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl]pyrrol-1-yl]ethanone?
1-[2,5-dihydroxy-3-[3-[4,6,8-tris[3-(1-acetyl-2,5-dihydroxypyrrol-3-yl)propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl]pyrrol-1-yl]ethanone has a molecular weight of 965.28 g/mol, XLogP of 6.38, 16 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dihydroxy-3-[3-[4,6,8-tris[3-(1-acetyl-2,5-dihydroxypyrrol-3-yl)propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl]pyrrol-1-yl]ethanone is sourced from PubChem (CID 91604464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).