17-benzyl-4,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione

C28H37NO5 — CID 162856080

IUPAC17-benzyl-4,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione
SMILESCC1CC=CC2C3OC3(C)C(C)C3C(Cc4ccccc4)NC(=O)C23C(=O)CC(O)C(C)(O)C1
InChIInChI=1S/C28H37NO5/c1-16-9-8-12-19-24-27(4,34-24)17(2)23-20(13-18-10-6-5-7-11-18)29-25(32)28(19,23)22(31)14-21(30)26(3,33)15-16/h5-8,10-12,16-17,19-21,23-24,30,33H,9,13-15H2,1-4H3,(H,29,32)
InChIKeyWJNMJGWIIFOTSY-UHFFFAOYSA-N
MW467.61 g/mol
LogP2.81
Rot. Bonds2

About 17-benzyl-4,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione

17-benzyl-4,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione (PubChem CID 162856080) has the molecular formula C28H37NO5 and a molecular weight of 467.61 g/mol. Its IUPAC name is 17-benzyl-4,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione.

Molecular Properties

Compound Name17-benzyl-4,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione
PubChem CID162856080
Molecular FormulaC28H37NO5
Molecular Weight467.61 g/mol
Exact Mass467.27
IUPAC Name17-benzyl-4,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione
SMILESCC1CC=CC2C3OC3(C)C(C)C3C(Cc4ccccc4)NC(=O)C23C(=O)CC(O)C(C)(O)C1
InChIInChI=1S/C28H37NO5/c1-16-9-8-12-19-24-27(4,34-24)17(2)23-20(13-18-10-6-5-7-11-18)29-25(32)28(19,23)22(31)14-21(30)26(3,33)15-16/h5-8,10-12,16-17,19-21,23-24,30,33H,9,13-15H2,1-4H3,(H,29,32)
InChIKeyWJNMJGWIIFOTSY-UHFFFAOYSA-N
XLogP2.81
TPSA99.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 17-benzyl-4,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione?
The IUPAC name of 17-benzyl-4,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione (CID 162856080) is 17-benzyl-4,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione.
What is the SMILES notation for 17-benzyl-4,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione?
The canonical SMILES for 17-benzyl-4,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione is CC1CC=CC2C3OC3(C)C(C)C3C(Cc4ccccc4)NC(=O)C23C(=O)CC(O)C(C)(O)C1.
What is the InChIKey of 17-benzyl-4,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione?
The InChIKey is WJNMJGWIIFOTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO5/c1-16-9-8-12-19-24-27(4,34-24)17(2)23-20(13-18-10-6-5-7-11-18)29-25(32)28(19,23)22(31)14-21(30)26(3,33)15-16/h5-8,10-12,16-17,19-21,23-24,30,33H,9,13-15H2,1-4H3,(H,29,32).
What are the key properties of 17-benzyl-4,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione?
17-benzyl-4,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione has a molecular weight of 467.61 g/mol, XLogP of 2.81, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-benzyl-4,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione is sourced from PubChem (CID 162856080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).