methyl 4-[[(5R,6R)-5,6-diacetyloxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-11-yl]amino]butanoate

C32H34N2O8 — CID 70246786

IUPACmethyl 4-[[(5R,6R)-5,6-diacetyloxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-11-yl]amino]butanoate
SMILESCOC(=O)CCCNc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)O2
InChIInChI=1S/C32H34N2O8/c1-17(35)40-30-27-24(42-32(3,4)31(30)41-18(2)36)16-22(33-13-9-12-25(37)39-6)26-28(27)34(5)23-15-20-11-8-7-10-19(20)14-21(23)29(26)38/h7-8,10-11,14-16,30-31,33H,9,12-13H2,1-6H3/t30-,31-/m1/s1
InChIKeyWLNZWERQQOOZGY-FIRIVFDPSA-N
MW574.63 g/mol
LogP4.92
Rot. Bonds7

About methyl 4-[[(5R,6R)-5,6-diacetyloxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-11-yl]amino]butanoate

methyl 4-[[(5R,6R)-5,6-diacetyloxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-11-yl]amino]butanoate (PubChem CID 70246786) has the molecular formula C32H34N2O8 and a molecular weight of 574.63 g/mol. Its IUPAC name is methyl 4-[[(5R,6R)-5,6-diacetyloxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-11-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(5R,6R)-5,6-diacetyloxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-11-yl]amino]butanoate
PubChem CID70246786
Molecular FormulaC32H34N2O8
Molecular Weight574.63 g/mol
Exact Mass574.23
IUPAC Namemethyl 4-[[(5R,6R)-5,6-diacetyloxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-11-yl]amino]butanoate
SMILESCOC(=O)CCCNc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)O2
InChIInChI=1S/C32H34N2O8/c1-17(35)40-30-27-24(42-32(3,4)31(30)41-18(2)36)16-22(33-13-9-12-25(37)39-6)26-28(27)34(5)23-15-20-11-8-7-10-19(20)14-21(23)29(26)38/h7-8,10-11,14-16,30-31,33H,9,12-13H2,1-6H3/t30-,31-/m1/s1
InChIKeyWLNZWERQQOOZGY-FIRIVFDPSA-N
XLogP4.92
TPSA122.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze methyl 4-[[(5R,6R)-5,6-diacetyloxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-11-yl]amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5R,6R)-5,6-diacetyloxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-11-yl]amino]butanoate?
The IUPAC name of methyl 4-[[(5R,6R)-5,6-diacetyloxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-11-yl]amino]butanoate (CID 70246786) is methyl 4-[[(5R,6R)-5,6-diacetyloxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-11-yl]amino]butanoate.
What is the SMILES notation for methyl 4-[[(5R,6R)-5,6-diacetyloxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-11-yl]amino]butanoate?
The canonical SMILES for methyl 4-[[(5R,6R)-5,6-diacetyloxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-11-yl]amino]butanoate is COC(=O)CCCNc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)O2.
What is the InChIKey of methyl 4-[[(5R,6R)-5,6-diacetyloxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-11-yl]amino]butanoate?
The InChIKey is WLNZWERQQOOZGY-FIRIVFDPSA-N. The full InChI is InChI=1S/C32H34N2O8/c1-17(35)40-30-27-24(42-32(3,4)31(30)41-18(2)36)16-22(33-13-9-12-25(37)39-6)26-28(27)34(5)23-15-20-11-8-7-10-19(20)14-21(23)29(26)38/h7-8,10-11,14-16,30-31,33H,9,12-13H2,1-6H3/t30-,31-/m1/s1.
What are the key properties of methyl 4-[[(5R,6R)-5,6-diacetyloxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-11-yl]amino]butanoate?
methyl 4-[[(5R,6R)-5,6-diacetyloxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-11-yl]amino]butanoate has a molecular weight of 574.63 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5R,6R)-5,6-diacetyloxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-11-yl]amino]butanoate is sourced from PubChem (CID 70246786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).