methyl (1R,12S,13R,15S,20R)-4-acetyloxy-12-ethyl-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate

C24H28N2O6 — CID 25058089

IUPACmethyl (1R,12S,13R,15S,20R)-4-acetyloxy-12-ethyl-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
SMILESCC[C@@]12CC(C(=O)OC)=C3Nc4cc(OC)c(OC(C)=O)cc4[C@@]34CCN(C[C@@H]3O[C@@H]31)[C@@H]24
InChIInChI=1S/C24H28N2O6/c1-5-23-10-13(21(28)30-4)19-24(6-7-26(22(23)24)11-18-20(23)32-18)14-8-17(31-12(2)27)16(29-3)9-15(14)25-19/h8-9,18,20,22,25H,5-7,10-11H2,1-4H3/t18-,20-,22-,23+,24-/m0/s1
InChIKeyZWUDUCJVIQMXIN-YOQJOLSQSA-N
MW440.50 g/mol
LogP2.37
Rot. Bonds4

About methyl (1R,12S,13R,15S,20R)-4-acetyloxy-12-ethyl-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate

methyl (1R,12S,13R,15S,20R)-4-acetyloxy-12-ethyl-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate (PubChem CID 25058089) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is methyl (1R,12S,13R,15S,20R)-4-acetyloxy-12-ethyl-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12S,13R,15S,20R)-4-acetyloxy-12-ethyl-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
PubChem CID25058089
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Namemethyl (1R,12S,13R,15S,20R)-4-acetyloxy-12-ethyl-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
SMILESCC[C@@]12CC(C(=O)OC)=C3Nc4cc(OC)c(OC(C)=O)cc4[C@@]34CCN(C[C@@H]3O[C@@H]31)[C@@H]24
InChIInChI=1S/C24H28N2O6/c1-5-23-10-13(21(28)30-4)19-24(6-7-26(22(23)24)11-18-20(23)32-18)14-8-17(31-12(2)27)16(29-3)9-15(14)25-19/h8-9,18,20,22,25H,5-7,10-11H2,1-4H3/t18-,20-,22-,23+,24-/m0/s1
InChIKeyZWUDUCJVIQMXIN-YOQJOLSQSA-N
XLogP2.37
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1R,12S,13R,15S,20R)-4-acetyloxy-12-ethyl-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,12S,13R,15S,20R)-4-acetyloxy-12-ethyl-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate?
The IUPAC name of methyl (1R,12S,13R,15S,20R)-4-acetyloxy-12-ethyl-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate (CID 25058089) is methyl (1R,12S,13R,15S,20R)-4-acetyloxy-12-ethyl-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1R,12S,13R,15S,20R)-4-acetyloxy-12-ethyl-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate?
The canonical SMILES for methyl (1R,12S,13R,15S,20R)-4-acetyloxy-12-ethyl-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate is CC[C@@]12CC(C(=O)OC)=C3Nc4cc(OC)c(OC(C)=O)cc4[C@@]34CCN(C[C@@H]3O[C@@H]31)[C@@H]24.
What is the InChIKey of methyl (1R,12S,13R,15S,20R)-4-acetyloxy-12-ethyl-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate?
The InChIKey is ZWUDUCJVIQMXIN-YOQJOLSQSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-5-23-10-13(21(28)30-4)19-24(6-7-26(22(23)24)11-18-20(23)32-18)14-8-17(31-12(2)27)16(29-3)9-15(14)25-19/h8-9,18,20,22,25H,5-7,10-11H2,1-4H3/t18-,20-,22-,23+,24-/m0/s1.
What are the key properties of methyl (1R,12S,13R,15S,20R)-4-acetyloxy-12-ethyl-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate?
methyl (1R,12S,13R,15S,20R)-4-acetyloxy-12-ethyl-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12S,13R,15S,20R)-4-acetyloxy-12-ethyl-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate is sourced from PubChem (CID 25058089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).