[(2R,3E,5R,7S,9E,11R,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate

C30H37NO5 — CID 6433891

IUPAC[(2R,3E,5R,7S,9E,11R,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
SMILESC=C1C[C@@H]2/C=C/C[C@H](C)C(=O)[C@](C)(O)/C=C/C(OC(C)=O)C23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C
InChIInChI=1S/C30H37NO5/c1-18-10-9-13-23-16-19(2)20(3)26-24(17-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)27(18)33/h6-9,11-15,18,20,23-26,35H,2,10,16-17H2,1,3-5H3,(H,31,34)/b13-9+,15-14+/t18-,20+,23-,24-,25?,26-,29+,30?/m0/s1
InChIKeyDHLDFXDKZABSPV-FZQVOFIZSA-N
MW491.63 g/mol
LogP3.95
Rot. Bonds3

About [(2R,3E,5R,7S,9E,11R,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate

[(2R,3E,5R,7S,9E,11R,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate (PubChem CID 6433891) has the molecular formula C30H37NO5 and a molecular weight of 491.63 g/mol. Its IUPAC name is [(2R,3E,5R,7S,9E,11R,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3E,5R,7S,9E,11R,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
PubChem CID6433891
Molecular FormulaC30H37NO5
Molecular Weight491.63 g/mol
Exact Mass491.27
IUPAC Name[(2R,3E,5R,7S,9E,11R,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
SMILESC=C1C[C@@H]2/C=C/C[C@H](C)C(=O)[C@](C)(O)/C=C/C(OC(C)=O)C23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C
InChIInChI=1S/C30H37NO5/c1-18-10-9-13-23-16-19(2)20(3)26-24(17-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)27(18)33/h6-9,11-15,18,20,23-26,35H,2,10,16-17H2,1,3-5H3,(H,31,34)/b13-9+,15-14+/t18-,20+,23-,24-,25?,26-,29+,30?/m0/s1
InChIKeyDHLDFXDKZABSPV-FZQVOFIZSA-N
XLogP3.95
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,3E,5R,7S,9E,11R,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3E,5R,7S,9E,11R,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate?
The IUPAC name of [(2R,3E,5R,7S,9E,11R,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate (CID 6433891) is [(2R,3E,5R,7S,9E,11R,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate.
What is the SMILES notation for [(2R,3E,5R,7S,9E,11R,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate?
The canonical SMILES for [(2R,3E,5R,7S,9E,11R,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate is C=C1C[C@@H]2/C=C/C[C@H](C)C(=O)[C@](C)(O)/C=C/C(OC(C)=O)C23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C.
What is the InChIKey of [(2R,3E,5R,7S,9E,11R,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate?
The InChIKey is DHLDFXDKZABSPV-FZQVOFIZSA-N. The full InChI is InChI=1S/C30H37NO5/c1-18-10-9-13-23-16-19(2)20(3)26-24(17-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)27(18)33/h6-9,11-15,18,20,23-26,35H,2,10,16-17H2,1,3-5H3,(H,31,34)/b13-9+,15-14+/t18-,20+,23-,24-,25?,26-,29+,30?/m0/s1.
What are the key properties of [(2R,3E,5R,7S,9E,11R,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate?
[(2R,3E,5R,7S,9E,11R,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate has a molecular weight of 491.63 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3E,5R,7S,9E,11R,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate is sourced from PubChem (CID 6433891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).