(1S,5R,9R,13S,16S,17R,18S)-18-benzyl-5-hydroxy-9,15,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,11,14-triene-2,20-dione

C29H37NO3 — CID 162856726

IUPAC(1S,5R,9R,13S,16S,17R,18S)-18-benzyl-5-hydroxy-9,15,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,11,14-triene-2,20-dione
SMILESCC1=C[C@@H]2C=CC[C@H](C)CCC[C@@H](O)C=CC(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C
InChIInChI=1S/C29H37NO3/c1-19-9-7-13-23-17-20(2)21(3)27-25(18-22-11-5-4-6-12-22)30-28(33)29(23,27)26(32)16-15-24(31)14-8-10-19/h4-7,11-13,15-17,19,21,23-25,27,31H,8-10,14,18H2,1-3H3,(H,30,33)/t19-,21+,23-,24+,25-,27-,29+/m0/s1
InChIKeyQSSICOOAJDSOCS-BCVVUIFASA-N
MW447.62 g/mol
LogP4.79
Rot. Bonds2

About (1S,5R,9R,13S,16S,17R,18S)-18-benzyl-5-hydroxy-9,15,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,11,14-triene-2,20-dione

(1S,5R,9R,13S,16S,17R,18S)-18-benzyl-5-hydroxy-9,15,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,11,14-triene-2,20-dione (PubChem CID 162856726) has the molecular formula C29H37NO3 and a molecular weight of 447.62 g/mol. Its IUPAC name is (1S,5R,9R,13S,16S,17R,18S)-18-benzyl-5-hydroxy-9,15,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,11,14-triene-2,20-dione.

Molecular Properties

Compound Name(1S,5R,9R,13S,16S,17R,18S)-18-benzyl-5-hydroxy-9,15,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,11,14-triene-2,20-dione
PubChem CID162856726
Molecular FormulaC29H37NO3
Molecular Weight447.62 g/mol
Exact Mass447.28
IUPAC Name(1S,5R,9R,13S,16S,17R,18S)-18-benzyl-5-hydroxy-9,15,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,11,14-triene-2,20-dione
SMILESCC1=C[C@@H]2C=CC[C@H](C)CCC[C@@H](O)C=CC(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C
InChIInChI=1S/C29H37NO3/c1-19-9-7-13-23-17-20(2)21(3)27-25(18-22-11-5-4-6-12-22)30-28(33)29(23,27)26(32)16-15-24(31)14-8-10-19/h4-7,11-13,15-17,19,21,23-25,27,31H,8-10,14,18H2,1-3H3,(H,30,33)/t19-,21+,23-,24+,25-,27-,29+/m0/s1
InChIKeyQSSICOOAJDSOCS-BCVVUIFASA-N
XLogP4.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.79
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,9R,13S,16S,17R,18S)-18-benzyl-5-hydroxy-9,15,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,11,14-triene-2,20-dione?
The IUPAC name of (1S,5R,9R,13S,16S,17R,18S)-18-benzyl-5-hydroxy-9,15,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,11,14-triene-2,20-dione (CID 162856726) is (1S,5R,9R,13S,16S,17R,18S)-18-benzyl-5-hydroxy-9,15,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,11,14-triene-2,20-dione.
What is the SMILES notation for (1S,5R,9R,13S,16S,17R,18S)-18-benzyl-5-hydroxy-9,15,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,11,14-triene-2,20-dione?
The canonical SMILES for (1S,5R,9R,13S,16S,17R,18S)-18-benzyl-5-hydroxy-9,15,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,11,14-triene-2,20-dione is CC1=C[C@@H]2C=CC[C@H](C)CCC[C@@H](O)C=CC(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C.
What is the InChIKey of (1S,5R,9R,13S,16S,17R,18S)-18-benzyl-5-hydroxy-9,15,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,11,14-triene-2,20-dione?
The InChIKey is QSSICOOAJDSOCS-BCVVUIFASA-N. The full InChI is InChI=1S/C29H37NO3/c1-19-9-7-13-23-17-20(2)21(3)27-25(18-22-11-5-4-6-12-22)30-28(33)29(23,27)26(32)16-15-24(31)14-8-10-19/h4-7,11-13,15-17,19,21,23-25,27,31H,8-10,14,18H2,1-3H3,(H,30,33)/t19-,21+,23-,24+,25-,27-,29+/m0/s1.
What are the key properties of (1S,5R,9R,13S,16S,17R,18S)-18-benzyl-5-hydroxy-9,15,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,11,14-triene-2,20-dione?
(1S,5R,9R,13S,16S,17R,18S)-18-benzyl-5-hydroxy-9,15,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,11,14-triene-2,20-dione has a molecular weight of 447.62 g/mol, XLogP of 4.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,9R,13S,16S,17R,18S)-18-benzyl-5-hydroxy-9,15,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,11,14-triene-2,20-dione is sourced from PubChem (CID 162856726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).