22-methyl-20-[(E)-3-phenylprop-2-enyl]pentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3(8),4,9,13,16,18,20,22-decaene

C33H28 — CID 144779312

IUPAC22-methyl-20-[(E)-3-phenylprop-2-enyl]pentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3(8),4,9,13,16,18,20,22-decaene
SMILESCc1cc2c(c3cccc(C/C=C/c4ccccc4)c13)C=CCc1ccc3c(c1-2)C=CCC3
InChIInChI=1S/C33H28/c1-23-22-31-29(18-8-16-27-21-20-25-13-5-6-17-28(25)33(27)31)30-19-9-15-26(32(23)30)14-7-12-24-10-3-2-4-11-24/h2-4,6-12,15,17-22H,5,13-14,16H2,1H3/b12-7+
InChIKeyZWABBBPGXNRJLQ-KPKJPENVSA-N
MW424.59 g/mol
LogP8.60
Rot. Bonds3

About 22-methyl-20-[(E)-3-phenylprop-2-enyl]pentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3(8),4,9,13,16,18,20,22-decaene

22-methyl-20-[(E)-3-phenylprop-2-enyl]pentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3(8),4,9,13,16,18,20,22-decaene (PubChem CID 144779312) has the molecular formula C33H28 and a molecular weight of 424.59 g/mol. Its IUPAC name is 22-methyl-20-[(E)-3-phenylprop-2-enyl]pentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3(8),4,9,13,16,18,20,22-decaene.

Molecular Properties

Compound Name22-methyl-20-[(E)-3-phenylprop-2-enyl]pentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3(8),4,9,13,16,18,20,22-decaene
PubChem CID144779312
Molecular FormulaC33H28
Molecular Weight424.59 g/mol
Exact Mass424.22
IUPAC Name22-methyl-20-[(E)-3-phenylprop-2-enyl]pentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3(8),4,9,13,16,18,20,22-decaene
SMILESCc1cc2c(c3cccc(C/C=C/c4ccccc4)c13)C=CCc1ccc3c(c1-2)C=CCC3
InChIInChI=1S/C33H28/c1-23-22-31-29(18-8-16-27-21-20-25-13-5-6-17-28(25)33(27)31)30-19-9-15-26(32(23)30)14-7-12-24-10-3-2-4-11-24/h2-4,6-12,15,17-22H,5,13-14,16H2,1H3/b12-7+
InChIKeyZWABBBPGXNRJLQ-KPKJPENVSA-N
XLogP8.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 22-methyl-20-[(E)-3-phenylprop-2-enyl]pentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3(8),4,9,13,16,18,20,22-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-methyl-20-[(E)-3-phenylprop-2-enyl]pentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3(8),4,9,13,16,18,20,22-decaene?
The IUPAC name of 22-methyl-20-[(E)-3-phenylprop-2-enyl]pentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3(8),4,9,13,16,18,20,22-decaene (CID 144779312) is 22-methyl-20-[(E)-3-phenylprop-2-enyl]pentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3(8),4,9,13,16,18,20,22-decaene.
What is the SMILES notation for 22-methyl-20-[(E)-3-phenylprop-2-enyl]pentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3(8),4,9,13,16,18,20,22-decaene?
The canonical SMILES for 22-methyl-20-[(E)-3-phenylprop-2-enyl]pentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3(8),4,9,13,16,18,20,22-decaene is Cc1cc2c(c3cccc(C/C=C/c4ccccc4)c13)C=CCc1ccc3c(c1-2)C=CCC3.
What is the InChIKey of 22-methyl-20-[(E)-3-phenylprop-2-enyl]pentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3(8),4,9,13,16,18,20,22-decaene?
The InChIKey is ZWABBBPGXNRJLQ-KPKJPENVSA-N. The full InChI is InChI=1S/C33H28/c1-23-22-31-29(18-8-16-27-21-20-25-13-5-6-17-28(25)33(27)31)30-19-9-15-26(32(23)30)14-7-12-24-10-3-2-4-11-24/h2-4,6-12,15,17-22H,5,13-14,16H2,1H3/b12-7+.
What are the key properties of 22-methyl-20-[(E)-3-phenylprop-2-enyl]pentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3(8),4,9,13,16,18,20,22-decaene?
22-methyl-20-[(E)-3-phenylprop-2-enyl]pentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3(8),4,9,13,16,18,20,22-decaene has a molecular weight of 424.59 g/mol, XLogP of 8.60, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 22-methyl-20-[(E)-3-phenylprop-2-enyl]pentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3(8),4,9,13,16,18,20,22-decaene is sourced from PubChem (CID 144779312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).