methyl (1R,14R,15R,19S,20R)-1,15,19-trimethyl-5,8-dioxopentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),6,10-tetraene-19-carboxylate

C27H32O4 — CID 57327452

IUPACmethyl (1R,14R,15R,19S,20R)-1,15,19-trimethyl-5,8-dioxopentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),6,10-tetraene-19-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CCc4cc5c(cc4[C@]3(C)CC[C@H]21)C(=O)C=CC5=O
InChIInChI=1S/C27H32O4/c1-25-13-10-23-26(2,11-5-12-27(23,3)24(30)31-4)22(25)9-6-16-14-17-18(15-19(16)25)21(29)8-7-20(17)28/h7-8,14-15,22-23H,5-6,9-13H2,1-4H3/t22-,23+,25-,26+,27-/m0/s1
InChIKeyIHLFXCPIQQQTME-FOABZHLWSA-N
MW420.55 g/mol
LogP5.22
Rot. Bonds1

About methyl (1R,14R,15R,19S,20R)-1,15,19-trimethyl-5,8-dioxopentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),6,10-tetraene-19-carboxylate

methyl (1R,14R,15R,19S,20R)-1,15,19-trimethyl-5,8-dioxopentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),6,10-tetraene-19-carboxylate (PubChem CID 57327452) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is methyl (1R,14R,15R,19S,20R)-1,15,19-trimethyl-5,8-dioxopentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),6,10-tetraene-19-carboxylate.

Molecular Properties

Compound Namemethyl (1R,14R,15R,19S,20R)-1,15,19-trimethyl-5,8-dioxopentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),6,10-tetraene-19-carboxylate
PubChem CID57327452
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Namemethyl (1R,14R,15R,19S,20R)-1,15,19-trimethyl-5,8-dioxopentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),6,10-tetraene-19-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CCc4cc5c(cc4[C@]3(C)CC[C@H]21)C(=O)C=CC5=O
InChIInChI=1S/C27H32O4/c1-25-13-10-23-26(2,11-5-12-27(23,3)24(30)31-4)22(25)9-6-16-14-17-18(15-19(16)25)21(29)8-7-20(17)28/h7-8,14-15,22-23H,5-6,9-13H2,1-4H3/t22-,23+,25-,26+,27-/m0/s1
InChIKeyIHLFXCPIQQQTME-FOABZHLWSA-N
XLogP5.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze methyl (1R,14R,15R,19S,20R)-1,15,19-trimethyl-5,8-dioxopentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),6,10-tetraene-19-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,14R,15R,19S,20R)-1,15,19-trimethyl-5,8-dioxopentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),6,10-tetraene-19-carboxylate?
The IUPAC name of methyl (1R,14R,15R,19S,20R)-1,15,19-trimethyl-5,8-dioxopentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),6,10-tetraene-19-carboxylate (CID 57327452) is methyl (1R,14R,15R,19S,20R)-1,15,19-trimethyl-5,8-dioxopentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),6,10-tetraene-19-carboxylate.
What is the SMILES notation for methyl (1R,14R,15R,19S,20R)-1,15,19-trimethyl-5,8-dioxopentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),6,10-tetraene-19-carboxylate?
The canonical SMILES for methyl (1R,14R,15R,19S,20R)-1,15,19-trimethyl-5,8-dioxopentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),6,10-tetraene-19-carboxylate is COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CCc4cc5c(cc4[C@]3(C)CC[C@H]21)C(=O)C=CC5=O.
What is the InChIKey of methyl (1R,14R,15R,19S,20R)-1,15,19-trimethyl-5,8-dioxopentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),6,10-tetraene-19-carboxylate?
The InChIKey is IHLFXCPIQQQTME-FOABZHLWSA-N. The full InChI is InChI=1S/C27H32O4/c1-25-13-10-23-26(2,11-5-12-27(23,3)24(30)31-4)22(25)9-6-16-14-17-18(15-19(16)25)21(29)8-7-20(17)28/h7-8,14-15,22-23H,5-6,9-13H2,1-4H3/t22-,23+,25-,26+,27-/m0/s1.
What are the key properties of methyl (1R,14R,15R,19S,20R)-1,15,19-trimethyl-5,8-dioxopentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),6,10-tetraene-19-carboxylate?
methyl (1R,14R,15R,19S,20R)-1,15,19-trimethyl-5,8-dioxopentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),6,10-tetraene-19-carboxylate has a molecular weight of 420.55 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,14R,15R,19S,20R)-1,15,19-trimethyl-5,8-dioxopentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),6,10-tetraene-19-carboxylate is sourced from PubChem (CID 57327452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).