methyl (1R,2S,5R,10R,11S,13R)-1,2,6,6,10,13,14-heptamethyl-7,16,17-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-14-ene-15-carboxylate

C26H36O5 — CID 139048781

IUPACmethyl (1R,2S,5R,10R,11S,13R)-1,2,6,6,10,13,14-heptamethyl-7,16,17-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-14-ene-15-carboxylate
SMILESCOC(=O)C1=C(C)[C@@]2(C)C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@](C)(C1=O)C2=O
InChIInChI=1S/C26H36O5/c1-14-18(20(29)31-8)19(28)26(7)21(30)24(14,5)13-16-23(4)11-10-17(27)22(2,3)15(23)9-12-25(16,26)6/h15-16H,9-13H2,1-8H3/t15-,16-,23-,24+,25-,26-/m0/s1
InChIKeyPXFQBLYAGVTUGJ-GGIHGFJUSA-N
MW428.57 g/mol
LogP4.47
Rot. Bonds1

About methyl (1R,2S,5R,10R,11S,13R)-1,2,6,6,10,13,14-heptamethyl-7,16,17-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-14-ene-15-carboxylate

methyl (1R,2S,5R,10R,11S,13R)-1,2,6,6,10,13,14-heptamethyl-7,16,17-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-14-ene-15-carboxylate (PubChem CID 139048781) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is methyl (1R,2S,5R,10R,11S,13R)-1,2,6,6,10,13,14-heptamethyl-7,16,17-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-14-ene-15-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5R,10R,11S,13R)-1,2,6,6,10,13,14-heptamethyl-7,16,17-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-14-ene-15-carboxylate
PubChem CID139048781
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Namemethyl (1R,2S,5R,10R,11S,13R)-1,2,6,6,10,13,14-heptamethyl-7,16,17-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-14-ene-15-carboxylate
SMILESCOC(=O)C1=C(C)[C@@]2(C)C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@](C)(C1=O)C2=O
InChIInChI=1S/C26H36O5/c1-14-18(20(29)31-8)19(28)26(7)21(30)24(14,5)13-16-23(4)11-10-17(27)22(2,3)15(23)9-12-25(16,26)6/h15-16H,9-13H2,1-8H3/t15-,16-,23-,24+,25-,26-/m0/s1
InChIKeyPXFQBLYAGVTUGJ-GGIHGFJUSA-N
XLogP4.47
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl (1R,2S,5R,10R,11S,13R)-1,2,6,6,10,13,14-heptamethyl-7,16,17-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-14-ene-15-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5R,10R,11S,13R)-1,2,6,6,10,13,14-heptamethyl-7,16,17-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-14-ene-15-carboxylate?
The IUPAC name of methyl (1R,2S,5R,10R,11S,13R)-1,2,6,6,10,13,14-heptamethyl-7,16,17-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-14-ene-15-carboxylate (CID 139048781) is methyl (1R,2S,5R,10R,11S,13R)-1,2,6,6,10,13,14-heptamethyl-7,16,17-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-14-ene-15-carboxylate.
What is the SMILES notation for methyl (1R,2S,5R,10R,11S,13R)-1,2,6,6,10,13,14-heptamethyl-7,16,17-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-14-ene-15-carboxylate?
The canonical SMILES for methyl (1R,2S,5R,10R,11S,13R)-1,2,6,6,10,13,14-heptamethyl-7,16,17-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-14-ene-15-carboxylate is COC(=O)C1=C(C)[C@@]2(C)C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@](C)(C1=O)C2=O.
What is the InChIKey of methyl (1R,2S,5R,10R,11S,13R)-1,2,6,6,10,13,14-heptamethyl-7,16,17-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-14-ene-15-carboxylate?
The InChIKey is PXFQBLYAGVTUGJ-GGIHGFJUSA-N. The full InChI is InChI=1S/C26H36O5/c1-14-18(20(29)31-8)19(28)26(7)21(30)24(14,5)13-16-23(4)11-10-17(27)22(2,3)15(23)9-12-25(16,26)6/h15-16H,9-13H2,1-8H3/t15-,16-,23-,24+,25-,26-/m0/s1.
What are the key properties of methyl (1R,2S,5R,10R,11S,13R)-1,2,6,6,10,13,14-heptamethyl-7,16,17-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-14-ene-15-carboxylate?
methyl (1R,2S,5R,10R,11S,13R)-1,2,6,6,10,13,14-heptamethyl-7,16,17-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-14-ene-15-carboxylate has a molecular weight of 428.57 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5R,10R,11S,13R)-1,2,6,6,10,13,14-heptamethyl-7,16,17-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-14-ene-15-carboxylate is sourced from PubChem (CID 139048781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).