1-(9-acetyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)ethanone

C32H24O2 — CID 15351273

IUPAC1-(9-acetyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)ethanone
SMILESCC(=O)C12c3ccccc3C(c3ccccc31)C1(C(C)=O)c3ccccc3C2c2ccccc21
InChIInChI=1S/C32H24O2/c1-19(33)31-25-15-7-3-11-21(25)30(22-12-4-8-16-26(22)31)32(20(2)34)27-17-9-5-13-23(27)29(31)24-14-6-10-18-28(24)32/h3-18,29-30H,1-2H3
InChIKeyZXSYAZMHKBUYCS-UHFFFAOYSA-N
MW440.54 g/mol
LogP6.04
Rot. Bonds2

About 1-(9-acetyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)ethanone

1-(9-acetyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)ethanone (PubChem CID 15351273) has the molecular formula C32H24O2 and a molecular weight of 440.54 g/mol. Its IUPAC name is 1-(9-acetyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)ethanone.

Molecular Properties

Compound Name1-(9-acetyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)ethanone
PubChem CID15351273
Molecular FormulaC32H24O2
Molecular Weight440.54 g/mol
Exact Mass440.18
IUPAC Name1-(9-acetyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)ethanone
SMILESCC(=O)C12c3ccccc3C(c3ccccc31)C1(C(C)=O)c3ccccc3C2c2ccccc21
InChIInChI=1S/C32H24O2/c1-19(33)31-25-15-7-3-11-21(25)30(22-12-4-8-16-26(22)31)32(20(2)34)27-17-9-5-13-23(27)29(31)24-14-6-10-18-28(24)32/h3-18,29-30H,1-2H3
InChIKeyZXSYAZMHKBUYCS-UHFFFAOYSA-N
XLogP6.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(9-acetyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(9-acetyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)ethanone?
The IUPAC name of 1-(9-acetyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)ethanone (CID 15351273) is 1-(9-acetyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)ethanone.
What is the SMILES notation for 1-(9-acetyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)ethanone?
The canonical SMILES for 1-(9-acetyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)ethanone is CC(=O)C12c3ccccc3C(c3ccccc31)C1(C(C)=O)c3ccccc3C2c2ccccc21.
What is the InChIKey of 1-(9-acetyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)ethanone?
The InChIKey is ZXSYAZMHKBUYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24O2/c1-19(33)31-25-15-7-3-11-21(25)30(22-12-4-8-16-26(22)31)32(20(2)34)27-17-9-5-13-23(27)29(31)24-14-6-10-18-28(24)32/h3-18,29-30H,1-2H3.
What are the key properties of 1-(9-acetyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)ethanone?
1-(9-acetyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)ethanone has a molecular weight of 440.54 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-acetyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)ethanone is sourced from PubChem (CID 15351273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).