(1S,5S,7S,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione

C28H35NO3 — CID 162992476

IUPAC(1S,5S,7S,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
SMILESCC1=C[C@@H]2C=CC[C@H](C)C[C@](C)(O)C=CC(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C
InChIInChI=1S/C28H35NO3/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)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
InChIKeyIOBNBRRIMVICEY-YGGQROLTSA-N
MW433.59 g/mol
LogP4.40
Rot. Bonds2

About (1S,5S,7S,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione

(1S,5S,7S,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione (PubChem CID 162992476) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is (1S,5S,7S,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione.

Molecular Properties

Compound Name(1S,5S,7S,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
PubChem CID162992476
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC Name(1S,5S,7S,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
SMILESCC1=C[C@@H]2C=CC[C@H](C)C[C@](C)(O)C=CC(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C
InChIInChI=1S/C28H35NO3/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)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
InChIKeyIOBNBRRIMVICEY-YGGQROLTSA-N
XLogP4.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5S,7S,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione?
The IUPAC name of (1S,5S,7S,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione (CID 162992476) is (1S,5S,7S,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione.
What is the SMILES notation for (1S,5S,7S,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione?
The canonical SMILES for (1S,5S,7S,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione is CC1=C[C@@H]2C=CC[C@H](C)C[C@](C)(O)C=CC(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C.
What is the InChIKey of (1S,5S,7S,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione?
The InChIKey is IOBNBRRIMVICEY-YGGQROLTSA-N. The full InChI is InChI=1S/C28H35NO3/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)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,5S,7S,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione?
(1S,5S,7S,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione has a molecular weight of 433.59 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione is sourced from PubChem (CID 162992476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).