[(1R,2R,5R,7R,11R,12S,16S)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate

C30H37NO6 — CID 154825559

IUPAC[(1R,2R,5R,7R,11R,12S,16S)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@@](C)(O)C(=O)[C@H](C)CC=C[C@H]2[C@H](O)C(C)=C(C)C3[C@H](Cc4ccccc4)NC(=O)[C@@]312
InChIInChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17,22-26,33,36H,10,16H2,1-5H3,(H,31,35)/t17-,22+,23+,24-,25?,26-,29-,30-/m1/s1
InChIKeyNAIODHJWOHMDJX-WTQVKICTSA-N
MW507.63 g/mol
LogP3.06
Rot. Bonds3

About [(1R,2R,5R,7R,11R,12S,16S)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate

[(1R,2R,5R,7R,11R,12S,16S)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate (PubChem CID 154825559) has the molecular formula C30H37NO6 and a molecular weight of 507.63 g/mol. Its IUPAC name is [(1R,2R,5R,7R,11R,12S,16S)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,5R,7R,11R,12S,16S)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate
PubChem CID154825559
Molecular FormulaC30H37NO6
Molecular Weight507.63 g/mol
Exact Mass507.26
IUPAC Name[(1R,2R,5R,7R,11R,12S,16S)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@@](C)(O)C(=O)[C@H](C)CC=C[C@H]2[C@H](O)C(C)=C(C)C3[C@H](Cc4ccccc4)NC(=O)[C@@]312
InChIInChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17,22-26,33,36H,10,16H2,1-5H3,(H,31,35)/t17-,22+,23+,24-,25?,26-,29-,30-/m1/s1
InChIKeyNAIODHJWOHMDJX-WTQVKICTSA-N
XLogP3.06
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2R,5R,7R,11R,12S,16S)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,7R,11R,12S,16S)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate?
The IUPAC name of [(1R,2R,5R,7R,11R,12S,16S)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate (CID 154825559) is [(1R,2R,5R,7R,11R,12S,16S)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate.
What is the SMILES notation for [(1R,2R,5R,7R,11R,12S,16S)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate?
The canonical SMILES for [(1R,2R,5R,7R,11R,12S,16S)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate is CC(=O)O[C@@H]1C=C[C@@](C)(O)C(=O)[C@H](C)CC=C[C@H]2[C@H](O)C(C)=C(C)C3[C@H](Cc4ccccc4)NC(=O)[C@@]312.
What is the InChIKey of [(1R,2R,5R,7R,11R,12S,16S)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate?
The InChIKey is NAIODHJWOHMDJX-WTQVKICTSA-N. The full InChI is InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17,22-26,33,36H,10,16H2,1-5H3,(H,31,35)/t17-,22+,23+,24-,25?,26-,29-,30-/m1/s1.
What are the key properties of [(1R,2R,5R,7R,11R,12S,16S)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate?
[(1R,2R,5R,7R,11R,12S,16S)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate has a molecular weight of 507.63 g/mol, XLogP of 3.06, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R,7R,11R,12S,16S)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate is sourced from PubChem (CID 154825559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).