(1S,6S,8S,12R,15R,16R,17R)-17-benzyl-6-hydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione

C28H35NO4 — CID 163064462

IUPAC(1S,6S,8S,12R,15R,16R,17R)-17-benzyl-6-hydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione
SMILESCC1=C[C@H]2C=CC[C@H](C)C[C@](C)(O)C=CC(=O)O[C@@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@H]1C
InChIInChI=1S/C28H35NO4/c1-18-9-8-12-22-15-19(2)20(3)25-23(16-21-10-6-5-7-11-21)29-26(31)28(22,25)33-24(30)13-14-27(4,32)17-18/h5-8,10-15,18,20,22-23,25,32H,9,16-17H2,1-4H3,(H,29,31)/t18-,20-,22+,23+,25+,27+,28-/m0/s1
InChIKeyPYGFBTSCVYWQCJ-HUENIDIDSA-N
MW449.59 g/mol
LogP4.13
Rot. Bonds2

About (1S,6S,8S,12R,15R,16R,17R)-17-benzyl-6-hydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione

(1S,6S,8S,12R,15R,16R,17R)-17-benzyl-6-hydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione (PubChem CID 163064462) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is (1S,6S,8S,12R,15R,16R,17R)-17-benzyl-6-hydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione.

Molecular Properties

Compound Name(1S,6S,8S,12R,15R,16R,17R)-17-benzyl-6-hydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione
PubChem CID163064462
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Name(1S,6S,8S,12R,15R,16R,17R)-17-benzyl-6-hydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione
SMILESCC1=C[C@H]2C=CC[C@H](C)C[C@](C)(O)C=CC(=O)O[C@@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@H]1C
InChIInChI=1S/C28H35NO4/c1-18-9-8-12-22-15-19(2)20(3)25-23(16-21-10-6-5-7-11-21)29-26(31)28(22,25)33-24(30)13-14-27(4,32)17-18/h5-8,10-15,18,20,22-23,25,32H,9,16-17H2,1-4H3,(H,29,31)/t18-,20-,22+,23+,25+,27+,28-/m0/s1
InChIKeyPYGFBTSCVYWQCJ-HUENIDIDSA-N
XLogP4.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,6S,8S,12R,15R,16R,17R)-17-benzyl-6-hydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,8S,12R,15R,16R,17R)-17-benzyl-6-hydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione?
The IUPAC name of (1S,6S,8S,12R,15R,16R,17R)-17-benzyl-6-hydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione (CID 163064462) is (1S,6S,8S,12R,15R,16R,17R)-17-benzyl-6-hydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione.
What is the SMILES notation for (1S,6S,8S,12R,15R,16R,17R)-17-benzyl-6-hydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione?
The canonical SMILES for (1S,6S,8S,12R,15R,16R,17R)-17-benzyl-6-hydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione is CC1=C[C@H]2C=CC[C@H](C)C[C@](C)(O)C=CC(=O)O[C@@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@H]1C.
What is the InChIKey of (1S,6S,8S,12R,15R,16R,17R)-17-benzyl-6-hydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione?
The InChIKey is PYGFBTSCVYWQCJ-HUENIDIDSA-N. The full InChI is InChI=1S/C28H35NO4/c1-18-9-8-12-22-15-19(2)20(3)25-23(16-21-10-6-5-7-11-21)29-26(31)28(22,25)33-24(30)13-14-27(4,32)17-18/h5-8,10-15,18,20,22-23,25,32H,9,16-17H2,1-4H3,(H,29,31)/t18-,20-,22+,23+,25+,27+,28-/m0/s1.
What are the key properties of (1S,6S,8S,12R,15R,16R,17R)-17-benzyl-6-hydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione?
(1S,6S,8S,12R,15R,16R,17R)-17-benzyl-6-hydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione has a molecular weight of 449.59 g/mol, XLogP of 4.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,8S,12R,15R,16R,17R)-17-benzyl-6-hydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione is sourced from PubChem (CID 163064462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).