methyl (13E,14S,16S,18S)-18-(acetyloxymethyl)-13-ethylidene-5-methoxy-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2(7),3,5,8(17)-tetraene-18-carboxylate

C24H28N2O5 — CID 20831101

About methyl (13E,14S,16S,18S)-18-(acetyloxymethyl)-13-ethylidene-5-methoxy-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2(7),3,5,8(17)-tetraene-18-carboxylate

methyl (13E,14S,16S,18S)-18-(acetyloxymethyl)-13-ethylidene-5-methoxy-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2(7),3,5,8(17)-tetraene-18-carboxylate (PubChem CID 20831101) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is methyl (13E,14S,16S,18S)-18-(acetyloxymethyl)-13-ethylidene-5-methoxy-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2(7),3,5,8(17)-tetraene-18-carboxylate.

Molecular Properties

• Compound Name: methyl (13E,14S,16S,18S)-18-(acetyloxymethyl)-13-ethylidene-5-methoxy-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2(7),3,5,8(17)-tetraene-18-carboxylate
• PubChem CID: 20831101
• Molecular Formula: C24H28N2O5
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.20
• IUPAC Name: methyl (13E,14S,16S,18S)-18-(acetyloxymethyl)-13-ethylidene-5-methoxy-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2(7),3,5,8(17)-tetraene-18-carboxylate
• SMILES: C/C=C1/CN2CCc3c4n(c5ccc(OC)cc35)[C@@](COC(C)=O)(C(=O)OC)[C@H]1C[C@@H]42
• InChI: InChI=1S/C24H28N2O5/c1-5-15-12-25-9-8-17-18-10-16(29-3)6-7-20(18)26-22(17)21(25)11-19(15)24(26,23(28)30-4)13-31-14(2)27/h5-7,10,19,21H,8-9,11-13H2,1-4H3/b15-5-/t19-,21-,24+/m0/s1
• InChIKey: BCHPBZINTQEKMM-WPCXBUEESA-N
• XLogP: 2.96
• TPSA: 70.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (13E,14S,16S,18S)-18-(acetyloxymethyl)-13-ethylidene-5-methoxy-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2(7),3,5,8(17)-tetraene-18-carboxylate?

The IUPAC name of methyl (13E,14S,16S,18S)-18-(acetyloxymethyl)-13-ethylidene-5-methoxy-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2(7),3,5,8(17)-tetraene-18-carboxylate (CID 20831101) is methyl (13E,14S,16S,18S)-18-(acetyloxymethyl)-13-ethylidene-5-methoxy-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2(7),3,5,8(17)-tetraene-18-carboxylate.

What is the SMILES notation for methyl (13E,14S,16S,18S)-18-(acetyloxymethyl)-13-ethylidene-5-methoxy-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2(7),3,5,8(17)-tetraene-18-carboxylate?

The canonical SMILES for methyl (13E,14S,16S,18S)-18-(acetyloxymethyl)-13-ethylidene-5-methoxy-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2(7),3,5,8(17)-tetraene-18-carboxylate is C/C=C1/CN2CCc3c4n(c5ccc(OC)cc35)[C@@](COC(C)=O)(C(=O)OC)[C@H]1C[C@@H]42.

What is the InChIKey of methyl (13E,14S,16S,18S)-18-(acetyloxymethyl)-13-ethylidene-5-methoxy-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2(7),3,5,8(17)-tetraene-18-carboxylate?

The InChIKey is BCHPBZINTQEKMM-WPCXBUEESA-N. The full InChI is InChI=1S/C24H28N2O5/c1-5-15-12-25-9-8-17-18-10-16(29-3)6-7-20(18)26-22(17)21(25)11-19(15)24(26,23(28)30-4)13-31-14(2)27/h5-7,10,19,21H,8-9,11-13H2,1-4H3/b15-5-/t19-,21-,24+/m0/s1.

What are the key properties of methyl (13E,14S,16S,18S)-18-(acetyloxymethyl)-13-ethylidene-5-methoxy-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2(7),3,5,8(17)-tetraene-18-carboxylate?

methyl (13E,14S,16S,18S)-18-(acetyloxymethyl)-13-ethylidene-5-methoxy-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2(7),3,5,8(17)-tetraene-18-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (13E,14S,16S,18S)-18-(acetyloxymethyl)-13-ethylidene-5-methoxy-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2(7),3,5,8(17)-tetraene-18-carboxylate is sourced from PubChem (CID 20831101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).