methyl (2R,5S,6R,8R,11S,14R,15R,22R,25S,28S,31S)-2,5,8,11,14,19,22,28-octamethyl-25-prop-1-en-2-yl-21,32-dioxaoctacyclo[16.16.0.02,15.05,14.06,11.020,33.022,31.023,29]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate

C45H62O4 — CID 162951943

About methyl (2R,5S,6R,8R,11S,14R,15R,22R,25S,28S,31S)-2,5,8,11,14,19,22,28-octamethyl-25-prop-1-en-2-yl-21,32-dioxaoctacyclo[16.16.0.02,15.05,14.06,11.020,33.022,31.023,29]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate

methyl (2R,5S,6R,8R,11S,14R,15R,22R,25S,28S,31S)-2,5,8,11,14,19,22,28-octamethyl-25-prop-1-en-2-yl-21,32-dioxaoctacyclo[16.16.0.02,15.05,14.06,11.020,33.022,31.023,29]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate (PubChem CID 162951943) has the molecular formula C45H62O4 and a molecular weight of 666.99 g/mol. Its IUPAC name is methyl (2R,5S,6R,8R,11S,14R,15R,22R,25S,28S,31S)-2,5,8,11,14,19,22,28-octamethyl-25-prop-1-en-2-yl-21,32-dioxaoctacyclo[16.16.0.02,15.05,14.06,11.020,33.022,31.023,29]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,5S,6R,8R,11S,14R,15R,22R,25S,28S,31S)-2,5,8,11,14,19,22,28-octamethyl-25-prop-1-en-2-yl-21,32-dioxaoctacyclo[16.16.0.02,15.05,14.06,11.020,33.022,31.023,29]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate
• PubChem CID: 162951943
• Molecular Formula: C45H62O4
• Molecular Weight: 666.99 g/mol
• Exact Mass: 666.46
• IUPAC Name: methyl (2R,5S,6R,8R,11S,14R,15R,22R,25S,28S,31S)-2,5,8,11,14,19,22,28-octamethyl-25-prop-1-en-2-yl-21,32-dioxaoctacyclo[16.16.0.02,15.05,14.06,11.020,33.022,31.023,29]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate
• SMILES: C=C(C)[C@H]1CC[C@H](C)C2=C(C1)[C@@]1(C)Oc3c(cc4c(c3C)C=C[C@H]3[C@@]4(C)CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)OC)CC[C@]5(C)CC[C@]34C)O[C@H]1C2
• InChI: InChI=1S/C45H62O4/c1-26(2)29-13-12-27(3)31-23-37-45(10,33(31)22-29)49-38-28(4)30-14-15-35-42(7,32(30)24-34(38)48-37)19-21-44(9)36-25-41(6,39(46)47-11)17-16-40(36,5)18-20-43(35,44)8/h14-15,24,27,29,35-37H,1,12-13,16-23,25H2,2-11H3/t27-,29-,35-,36+,37-,40+,41+,42-,43+,44-,45+/m0/s1
• InChIKey: FKVSDMAKVBZPKF-MAJZZGSUSA-N
• XLogP: 11.09
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.99
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5S,6R,8R,11S,14R,15R,22R,25S,28S,31S)-2,5,8,11,14,19,22,28-octamethyl-25-prop-1-en-2-yl-21,32-dioxaoctacyclo[16.16.0.02,15.05,14.06,11.020,33.022,31.023,29]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate?

The IUPAC name of methyl (2R,5S,6R,8R,11S,14R,15R,22R,25S,28S,31S)-2,5,8,11,14,19,22,28-octamethyl-25-prop-1-en-2-yl-21,32-dioxaoctacyclo[16.16.0.02,15.05,14.06,11.020,33.022,31.023,29]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate (CID 162951943) is methyl (2R,5S,6R,8R,11S,14R,15R,22R,25S,28S,31S)-2,5,8,11,14,19,22,28-octamethyl-25-prop-1-en-2-yl-21,32-dioxaoctacyclo[16.16.0.02,15.05,14.06,11.020,33.022,31.023,29]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate.

What is the SMILES notation for methyl (2R,5S,6R,8R,11S,14R,15R,22R,25S,28S,31S)-2,5,8,11,14,19,22,28-octamethyl-25-prop-1-en-2-yl-21,32-dioxaoctacyclo[16.16.0.02,15.05,14.06,11.020,33.022,31.023,29]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate?

The canonical SMILES for methyl (2R,5S,6R,8R,11S,14R,15R,22R,25S,28S,31S)-2,5,8,11,14,19,22,28-octamethyl-25-prop-1-en-2-yl-21,32-dioxaoctacyclo[16.16.0.02,15.05,14.06,11.020,33.022,31.023,29]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate is C=C(C)[C@H]1CC[C@H](C)C2=C(C1)[C@@]1(C)Oc3c(cc4c(c3C)C=C[C@H]3[C@@]4(C)CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)OC)CC[C@]5(C)CC[C@]34C)O[C@H]1C2.

What is the InChIKey of methyl (2R,5S,6R,8R,11S,14R,15R,22R,25S,28S,31S)-2,5,8,11,14,19,22,28-octamethyl-25-prop-1-en-2-yl-21,32-dioxaoctacyclo[16.16.0.02,15.05,14.06,11.020,33.022,31.023,29]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate?

The InChIKey is FKVSDMAKVBZPKF-MAJZZGSUSA-N. The full InChI is InChI=1S/C45H62O4/c1-26(2)29-13-12-27(3)31-23-37-45(10,33(31)22-29)49-38-28(4)30-14-15-35-42(7,32(30)24-34(38)48-37)19-21-44(9)36-25-41(6,39(46)47-11)17-16-40(36,5)18-20-43(35,44)8/h14-15,24,27,29,35-37H,1,12-13,16-23,25H2,2-11H3/t27-,29-,35-,36+,37-,40+,41+,42-,43+,44-,45+/m0/s1.

What are the key properties of methyl (2R,5S,6R,8R,11S,14R,15R,22R,25S,28S,31S)-2,5,8,11,14,19,22,28-octamethyl-25-prop-1-en-2-yl-21,32-dioxaoctacyclo[16.16.0.02,15.05,14.06,11.020,33.022,31.023,29]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate?

methyl (2R,5S,6R,8R,11S,14R,15R,22R,25S,28S,31S)-2,5,8,11,14,19,22,28-octamethyl-25-prop-1-en-2-yl-21,32-dioxaoctacyclo[16.16.0.02,15.05,14.06,11.020,33.022,31.023,29]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate has a molecular weight of 666.99 g/mol, XLogP of 11.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,5S,6R,8R,11S,14R,15R,22R,25S,28S,31S)-2,5,8,11,14,19,22,28-octamethyl-25-prop-1-en-2-yl-21,32-dioxaoctacyclo[16.16.0.02,15.05,14.06,11.020,33.022,31.023,29]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate is sourced from PubChem (CID 162951943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).