14-O-ethyl 13-O-methyl (12S,13R,14R,16S)-15-benzyl-11-oxa-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-13,14-dicarboxylate

C26H25NO5 — CID 135012068

IUPAC14-O-ethyl 13-O-methyl (12S,13R,14R,16S)-15-benzyl-11-oxa-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-13,14-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@H](C(=O)OC)[C@@H]2Oc3ccc4ccccc4c3[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C26H25NO5/c1-3-31-26(29)23-21(25(28)30-2)24-22(27(23)15-16-9-5-4-6-10-16)20-18-12-8-7-11-17(18)13-14-19(20)32-24/h4-14,21-24H,3,15H2,1-2H3/t21-,22+,23-,24+/m1/s1
InChIKeyUKHVOODNJZSWFJ-QPXUXIHVSA-N
MW431.49 g/mol
LogP3.88
Rot. Bonds5

About 14-O-ethyl 13-O-methyl (12S,13R,14R,16S)-15-benzyl-11-oxa-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-13,14-dicarboxylate

14-O-ethyl 13-O-methyl (12S,13R,14R,16S)-15-benzyl-11-oxa-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-13,14-dicarboxylate (PubChem CID 135012068) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is 14-O-ethyl 13-O-methyl (12S,13R,14R,16S)-15-benzyl-11-oxa-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-13,14-dicarboxylate.

Molecular Properties

Compound Name14-O-ethyl 13-O-methyl (12S,13R,14R,16S)-15-benzyl-11-oxa-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-13,14-dicarboxylate
PubChem CID135012068
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name14-O-ethyl 13-O-methyl (12S,13R,14R,16S)-15-benzyl-11-oxa-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-13,14-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@H](C(=O)OC)[C@@H]2Oc3ccc4ccccc4c3[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C26H25NO5/c1-3-31-26(29)23-21(25(28)30-2)24-22(27(23)15-16-9-5-4-6-10-16)20-18-12-8-7-11-17(18)13-14-19(20)32-24/h4-14,21-24H,3,15H2,1-2H3/t21-,22+,23-,24+/m1/s1
InChIKeyUKHVOODNJZSWFJ-QPXUXIHVSA-N
XLogP3.88
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 14-O-ethyl 13-O-methyl (12S,13R,14R,16S)-15-benzyl-11-oxa-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-13,14-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 14-O-ethyl 13-O-methyl (12S,13R,14R,16S)-15-benzyl-11-oxa-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-13,14-dicarboxylate?
The IUPAC name of 14-O-ethyl 13-O-methyl (12S,13R,14R,16S)-15-benzyl-11-oxa-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-13,14-dicarboxylate (CID 135012068) is 14-O-ethyl 13-O-methyl (12S,13R,14R,16S)-15-benzyl-11-oxa-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-13,14-dicarboxylate.
What is the SMILES notation for 14-O-ethyl 13-O-methyl (12S,13R,14R,16S)-15-benzyl-11-oxa-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-13,14-dicarboxylate?
The canonical SMILES for 14-O-ethyl 13-O-methyl (12S,13R,14R,16S)-15-benzyl-11-oxa-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-13,14-dicarboxylate is CCOC(=O)[C@H]1[C@@H](C(=O)OC)[C@@H]2Oc3ccc4ccccc4c3[C@@H]2N1Cc1ccccc1.
What is the InChIKey of 14-O-ethyl 13-O-methyl (12S,13R,14R,16S)-15-benzyl-11-oxa-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-13,14-dicarboxylate?
The InChIKey is UKHVOODNJZSWFJ-QPXUXIHVSA-N. The full InChI is InChI=1S/C26H25NO5/c1-3-31-26(29)23-21(25(28)30-2)24-22(27(23)15-16-9-5-4-6-10-16)20-18-12-8-7-11-17(18)13-14-19(20)32-24/h4-14,21-24H,3,15H2,1-2H3/t21-,22+,23-,24+/m1/s1.
What are the key properties of 14-O-ethyl 13-O-methyl (12S,13R,14R,16S)-15-benzyl-11-oxa-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-13,14-dicarboxylate?
14-O-ethyl 13-O-methyl (12S,13R,14R,16S)-15-benzyl-11-oxa-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-13,14-dicarboxylate has a molecular weight of 431.49 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-O-ethyl 13-O-methyl (12S,13R,14R,16S)-15-benzyl-11-oxa-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-13,14-dicarboxylate is sourced from PubChem (CID 135012068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).