ethyl (1R,13S)-21-benzyl-17-methoxy-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14(19),15,17-octaene-13-carboxylate

C31H27NO4 — CID 53301236

IUPACethyl (1R,13S)-21-benzyl-17-methoxy-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14(19),15,17-octaene-13-carboxylate
SMILESCCOC(=O)[C@]12Cc3cc4ccccc4cc3[C@H]1N(Cc1ccccc1)C(=O)c1cc(OC)ccc12
InChIInChI=1S/C31H27NO4/c1-3-36-30(34)31-18-23-15-21-11-7-8-12-22(21)16-25(23)28(31)32(19-20-9-5-4-6-10-20)29(33)26-17-24(35-2)13-14-27(26)31/h4-17,28H,3,18-19H2,1-2H3/t28-,31+/m1/s1
InChIKeyWTTXMHLQGVUNLI-MVSFAKPFSA-N
MW477.56 g/mol
LogP5.60
Rot. Bonds5

About ethyl (1R,13S)-21-benzyl-17-methoxy-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14(19),15,17-octaene-13-carboxylate

ethyl (1R,13S)-21-benzyl-17-methoxy-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14(19),15,17-octaene-13-carboxylate (PubChem CID 53301236) has the molecular formula C31H27NO4 and a molecular weight of 477.56 g/mol. Its IUPAC name is ethyl (1R,13S)-21-benzyl-17-methoxy-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14(19),15,17-octaene-13-carboxylate.

Molecular Properties

Compound Nameethyl (1R,13S)-21-benzyl-17-methoxy-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14(19),15,17-octaene-13-carboxylate
PubChem CID53301236
Molecular FormulaC31H27NO4
Molecular Weight477.56 g/mol
Exact Mass477.19
IUPAC Nameethyl (1R,13S)-21-benzyl-17-methoxy-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14(19),15,17-octaene-13-carboxylate
SMILESCCOC(=O)[C@]12Cc3cc4ccccc4cc3[C@H]1N(Cc1ccccc1)C(=O)c1cc(OC)ccc12
InChIInChI=1S/C31H27NO4/c1-3-36-30(34)31-18-23-15-21-11-7-8-12-22(21)16-25(23)28(31)32(19-20-9-5-4-6-10-20)29(33)26-17-24(35-2)13-14-27(26)31/h4-17,28H,3,18-19H2,1-2H3/t28-,31+/m1/s1
InChIKeyWTTXMHLQGVUNLI-MVSFAKPFSA-N
XLogP5.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1R,13S)-21-benzyl-17-methoxy-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14(19),15,17-octaene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,13S)-21-benzyl-17-methoxy-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14(19),15,17-octaene-13-carboxylate?
The IUPAC name of ethyl (1R,13S)-21-benzyl-17-methoxy-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14(19),15,17-octaene-13-carboxylate (CID 53301236) is ethyl (1R,13S)-21-benzyl-17-methoxy-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14(19),15,17-octaene-13-carboxylate.
What is the SMILES notation for ethyl (1R,13S)-21-benzyl-17-methoxy-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14(19),15,17-octaene-13-carboxylate?
The canonical SMILES for ethyl (1R,13S)-21-benzyl-17-methoxy-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14(19),15,17-octaene-13-carboxylate is CCOC(=O)[C@]12Cc3cc4ccccc4cc3[C@H]1N(Cc1ccccc1)C(=O)c1cc(OC)ccc12.
What is the InChIKey of ethyl (1R,13S)-21-benzyl-17-methoxy-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14(19),15,17-octaene-13-carboxylate?
The InChIKey is WTTXMHLQGVUNLI-MVSFAKPFSA-N. The full InChI is InChI=1S/C31H27NO4/c1-3-36-30(34)31-18-23-15-21-11-7-8-12-22(21)16-25(23)28(31)32(19-20-9-5-4-6-10-20)29(33)26-17-24(35-2)13-14-27(26)31/h4-17,28H,3,18-19H2,1-2H3/t28-,31+/m1/s1.
What are the key properties of ethyl (1R,13S)-21-benzyl-17-methoxy-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14(19),15,17-octaene-13-carboxylate?
ethyl (1R,13S)-21-benzyl-17-methoxy-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14(19),15,17-octaene-13-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,13S)-21-benzyl-17-methoxy-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14(19),15,17-octaene-13-carboxylate is sourced from PubChem (CID 53301236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).