(17-acetyloxy-2,7,16,19-tetrabromo-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl) acetate

C24H20Br4O4 — CID 10794754

IUPAC(17-acetyloxy-2,7,16,19-tetrabromo-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl) acetate
SMILESCC(=O)OC12C3C4C5C6C7C4C1(Br)C1C4C8C(C71Br)C6(Br)C1(OC(C)=O)C5C3C(Br)(C42)C81
InChIInChI=1S/C24H20Br4O4/c1-3(29)31-23-11-5-6-10-13-9(5)21(23,27)15-7-8-16(19(13,15)25)22(10,28)24(32-4(2)30)12(6)14(11)20(26,17(7)23)18(8)24/h5-18H,1-2H3
InChIKeyASPBUCIDZCWHAA-UHFFFAOYSA-N
MW692.04 g/mol
LogP3.90
Rot. Bonds2

About (17-acetyloxy-2,7,16,19-tetrabromo-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl) acetate

(17-acetyloxy-2,7,16,19-tetrabromo-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl) acetate (PubChem CID 10794754) has the molecular formula C24H20Br4O4 and a molecular weight of 692.04 g/mol. Its IUPAC name is (17-acetyloxy-2,7,16,19-tetrabromo-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl) acetate.

Molecular Properties

Compound Name(17-acetyloxy-2,7,16,19-tetrabromo-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl) acetate
PubChem CID10794754
Molecular FormulaC24H20Br4O4
Molecular Weight692.04 g/mol
Exact Mass687.81
IUPAC Name(17-acetyloxy-2,7,16,19-tetrabromo-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl) acetate
SMILESCC(=O)OC12C3C4C5C6C7C4C1(Br)C1C4C8C(C71Br)C6(Br)C1(OC(C)=O)C5C3C(Br)(C42)C81
InChIInChI=1S/C24H20Br4O4/c1-3(29)31-23-11-5-6-10-13-9(5)21(23,27)15-7-8-16(19(13,15)25)22(10,28)24(32-4(2)30)12(6)14(11)20(26,17(7)23)18(8)24/h5-18H,1-2H3
InChIKeyASPBUCIDZCWHAA-UHFFFAOYSA-N
XLogP3.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.04
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (17-acetyloxy-2,7,16,19-tetrabromo-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl) acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17-acetyloxy-2,7,16,19-tetrabromo-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl) acetate?
The IUPAC name of (17-acetyloxy-2,7,16,19-tetrabromo-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl) acetate (CID 10794754) is (17-acetyloxy-2,7,16,19-tetrabromo-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl) acetate.
What is the SMILES notation for (17-acetyloxy-2,7,16,19-tetrabromo-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl) acetate?
The canonical SMILES for (17-acetyloxy-2,7,16,19-tetrabromo-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl) acetate is CC(=O)OC12C3C4C5C6C7C4C1(Br)C1C4C8C(C71Br)C6(Br)C1(OC(C)=O)C5C3C(Br)(C42)C81.
What is the InChIKey of (17-acetyloxy-2,7,16,19-tetrabromo-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl) acetate?
The InChIKey is ASPBUCIDZCWHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Br4O4/c1-3(29)31-23-11-5-6-10-13-9(5)21(23,27)15-7-8-16(19(13,15)25)22(10,28)24(32-4(2)30)12(6)14(11)20(26,17(7)23)18(8)24/h5-18H,1-2H3.
What are the key properties of (17-acetyloxy-2,7,16,19-tetrabromo-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl) acetate?
(17-acetyloxy-2,7,16,19-tetrabromo-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl) acetate has a molecular weight of 692.04 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (17-acetyloxy-2,7,16,19-tetrabromo-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl) acetate is sourced from PubChem (CID 10794754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).