(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate

C35H37NO8 — CID 121297653

IUPAC(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
SMILESCc1ccc(C(=O)c2ccc(CC(=O)OC3C4(C(C)C)OC4C4OC45C4(C)CCC6=C(COC6=O)C4CC4OC435)n2C)cc1
InChIInChI=1S/C35H37NO8/c1-17(2)33-28(43-33)29-35(44-29)32(4)13-12-21-22(16-40-30(21)39)23(32)15-25-34(35,42-25)31(33)41-26(37)14-20-10-11-24(36(20)5)27(38)19-8-6-18(3)7-9-19/h6-11,17,23,25,28-29,31H,12-16H2,1-5H3
InChIKeyIHOYSWCJEJSBMG-UHFFFAOYSA-N
MW599.68 g/mol
LogP3.77
Rot. Bonds6

About (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate

(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate (PubChem CID 121297653) has the molecular formula C35H37NO8 and a molecular weight of 599.68 g/mol. Its IUPAC name is (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate.

Molecular Properties

Compound Name(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
PubChem CID121297653
Molecular FormulaC35H37NO8
Molecular Weight599.68 g/mol
Exact Mass599.25
IUPAC Name(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
SMILESCc1ccc(C(=O)c2ccc(CC(=O)OC3C4(C(C)C)OC4C4OC45C4(C)CCC6=C(COC6=O)C4CC4OC435)n2C)cc1
InChIInChI=1S/C35H37NO8/c1-17(2)33-28(43-33)29-35(44-29)32(4)13-12-21-22(16-40-30(21)39)23(32)15-25-34(35,42-25)31(33)41-26(37)14-20-10-11-24(36(20)5)27(38)19-8-6-18(3)7-9-19/h6-11,17,23,25,28-29,31H,12-16H2,1-5H3
InChIKeyIHOYSWCJEJSBMG-UHFFFAOYSA-N
XLogP3.77
TPSA112.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.68
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate?
The IUPAC name of (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate (CID 121297653) is (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate.
What is the SMILES notation for (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate?
The canonical SMILES for (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate is Cc1ccc(C(=O)c2ccc(CC(=O)OC3C4(C(C)C)OC4C4OC45C4(C)CCC6=C(COC6=O)C4CC4OC435)n2C)cc1.
What is the InChIKey of (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate?
The InChIKey is IHOYSWCJEJSBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37NO8/c1-17(2)33-28(43-33)29-35(44-29)32(4)13-12-21-22(16-40-30(21)39)23(32)15-25-34(35,42-25)31(33)41-26(37)14-20-10-11-24(36(20)5)27(38)19-8-6-18(3)7-9-19/h6-11,17,23,25,28-29,31H,12-16H2,1-5H3.
What are the key properties of (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate?
(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate has a molecular weight of 599.68 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate is sourced from PubChem (CID 121297653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).