methyl (5R,9R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carboxylate

C27H38O4 — CID 46397520

IUPACmethyl (5R,9R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)C3CC4C(C(C)C)=CC3(CCC21)[C@@H]1C(=O)CCC(=O)[C@H]41
InChIInChI=1S/C27H38O4/c1-15(2)17-14-27-12-9-20-25(3,10-6-11-26(20,4)24(30)31-5)21(27)13-16(17)22-18(28)7-8-19(29)23(22)27/h14-16,20-23H,6-13H2,1-5H3/t16?,20?,21?,22-,23+,25-,26+,27?/m0/s1
InChIKeyDCGMIQMNIOQACA-GBQWWDEHSA-N
MW426.60 g/mol
LogP5.15
Rot. Bonds2

About methyl (5R,9R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carboxylate

methyl (5R,9R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carboxylate (PubChem CID 46397520) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is methyl (5R,9R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl (5R,9R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carboxylate
PubChem CID46397520
Molecular FormulaC27H38O4
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Namemethyl (5R,9R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)C3CC4C(C(C)C)=CC3(CCC21)[C@@H]1C(=O)CCC(=O)[C@H]41
InChIInChI=1S/C27H38O4/c1-15(2)17-14-27-12-9-20-25(3,10-6-11-26(20,4)24(30)31-5)21(27)13-16(17)22-18(28)7-8-19(29)23(22)27/h14-16,20-23H,6-13H2,1-5H3/t16?,20?,21?,22-,23+,25-,26+,27?/m0/s1
InChIKeyDCGMIQMNIOQACA-GBQWWDEHSA-N
XLogP5.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (5R,9R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5R,9R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carboxylate?
The IUPAC name of methyl (5R,9R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carboxylate (CID 46397520) is methyl (5R,9R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carboxylate.
What is the SMILES notation for methyl (5R,9R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carboxylate?
The canonical SMILES for methyl (5R,9R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)C3CC4C(C(C)C)=CC3(CCC21)[C@@H]1C(=O)CCC(=O)[C@H]41.
What is the InChIKey of methyl (5R,9R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carboxylate?
The InChIKey is DCGMIQMNIOQACA-GBQWWDEHSA-N. The full InChI is InChI=1S/C27H38O4/c1-15(2)17-14-27-12-9-20-25(3,10-6-11-26(20,4)24(30)31-5)21(27)13-16(17)22-18(28)7-8-19(29)23(22)27/h14-16,20-23H,6-13H2,1-5H3/t16?,20?,21?,22-,23+,25-,26+,27?/m0/s1.
What are the key properties of methyl (5R,9R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carboxylate?
methyl (5R,9R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carboxylate has a molecular weight of 426.60 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,9R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carboxylate is sourced from PubChem (CID 46397520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).