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

C30H41NO6 — CID 170989357

IUPAC[(1R,2R,5R,7S,11R,12S,13S,14S,15R,16S)-16-benzyl-2,5,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2C=CC[C@H](C)C[C@@](C)(O)C=C[C@@H](O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@H](C)[C@]1(C)O
InChIInChI=1S/C30H41NO6/c1-18-10-9-13-22-26(37-20(3)32)29(5,36)19(2)25-23(16-21-11-7-6-8-12-21)31-27(34)30(22,25)24(33)14-15-28(4,35)17-18/h6-9,11-15,18-19,22-26,33,35-36H,10,16-17H2,1-5H3,(H,31,34)/t18-,19-,22-,23-,24+,25-,26-,28-,29-,30+/m0/s1
InChIKeyVFHHCEJSZPPFQU-BILHJSMNSA-N
MW511.66 g/mol
LogP2.93
Rot. Bonds3

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

[(1R,2R,5R,7S,11R,12S,13S,14S,15R,16S)-16-benzyl-2,5,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] acetate (PubChem CID 170989357) has the molecular formula C30H41NO6 and a molecular weight of 511.66 g/mol. Its IUPAC name is [(1R,2R,5R,7S,11R,12S,13S,14S,15R,16S)-16-benzyl-2,5,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,5R,7S,11R,12S,13S,14S,15R,16S)-16-benzyl-2,5,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] acetate
PubChem CID170989357
Molecular FormulaC30H41NO6
Molecular Weight511.66 g/mol
Exact Mass511.29
IUPAC Name[(1R,2R,5R,7S,11R,12S,13S,14S,15R,16S)-16-benzyl-2,5,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2C=CC[C@H](C)C[C@@](C)(O)C=C[C@@H](O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@H](C)[C@]1(C)O
InChIInChI=1S/C30H41NO6/c1-18-10-9-13-22-26(37-20(3)32)29(5,36)19(2)25-23(16-21-11-7-6-8-12-21)31-27(34)30(22,25)24(33)14-15-28(4,35)17-18/h6-9,11-15,18-19,22-26,33,35-36H,10,16-17H2,1-5H3,(H,31,34)/t18-,19-,22-,23-,24+,25-,26-,28-,29-,30+/m0/s1
InChIKeyVFHHCEJSZPPFQU-BILHJSMNSA-N
XLogP2.93
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.66
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(2R,3E,5R,7S,9E,11R,12S,13R,14S,15R,16S)-16-benzyl-2,5,12,13-tetrahydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one
CID 162866744
[(1R,2R,3Z,5R,7S,9Z,11R,12S,13S,14S,15R,16S)-16-benzyl-5,12,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
CID 53316349
[(2R,3E,5R,7S,9E,12S,13S,14S,15R,16S)-16-benzyl-5,12,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
CID 146027982
(1R,2R,5S,7S,11R,12R,14R,15S,16R,17S)-17-benzyl-2,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-19-one
CID 162933559
[(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate
CID 177462658
[(3Z,9Z)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate
CID 171666284
[(1R,2R,3E,5R,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate
CID 177388011
[(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-13-(hydroxymethyl)-5,7,14-trimethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate
CID 177468995
[(1R,2R,3E,5R,7S,9E,11R,12S,13S,14S,15R,16S)-2-acetyloxy-5,13-dibenzoyloxy-16-benzyl-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] benzoate
CID 14286491
(1R,5S,7S,11R,12S,14S,15R,16S)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-diene-2,18-dione
CID 162957790
[(1R,2S,3S,5S,6R,8S,10E,12R,13S,15R,18S)-18-benzyl-6-hydroxy-6,8,15,16-tetramethyl-7,20-dioxo-4,14-dioxa-19-azapentacyclo[10.8.0.01,17.03,5.013,15]icos-10-en-2-yl] acetate
CID 20704526
[(1R,2S,3S,5S,6R,8S,10E,12R,13S,15R,16S,17R,18S)-18-benzyl-6-hydroxy-6,8,15,16-tetramethyl-7,20-dioxo-4,14-dioxa-19-azapentacyclo[10.8.0.01,17.03,5.013,15]icos-10-en-2-yl] acetate
CID 6479878

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,7S,11R,12S,13S,14S,15R,16S)-16-benzyl-2,5,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] acetate?
The IUPAC name of [(1R,2R,5R,7S,11R,12S,13S,14S,15R,16S)-16-benzyl-2,5,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] acetate (CID 170989357) is [(1R,2R,5R,7S,11R,12S,13S,14S,15R,16S)-16-benzyl-2,5,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] acetate.
What is the SMILES notation for [(1R,2R,5R,7S,11R,12S,13S,14S,15R,16S)-16-benzyl-2,5,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] acetate?
The canonical SMILES for [(1R,2R,5R,7S,11R,12S,13S,14S,15R,16S)-16-benzyl-2,5,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] acetate is CC(=O)O[C@H]1[C@@H]2C=CC[C@H](C)C[C@@](C)(O)C=C[C@@H](O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@H](C)[C@]1(C)O.
What is the InChIKey of [(1R,2R,5R,7S,11R,12S,13S,14S,15R,16S)-16-benzyl-2,5,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] acetate?
The InChIKey is VFHHCEJSZPPFQU-BILHJSMNSA-N. The full InChI is InChI=1S/C30H41NO6/c1-18-10-9-13-22-26(37-20(3)32)29(5,36)19(2)25-23(16-21-11-7-6-8-12-21)31-27(34)30(22,25)24(33)14-15-28(4,35)17-18/h6-9,11-15,18-19,22-26,33,35-36H,10,16-17H2,1-5H3,(H,31,34)/t18-,19-,22-,23-,24+,25-,26-,28-,29-,30+/m0/s1.
What are the key properties of [(1R,2R,5R,7S,11R,12S,13S,14S,15R,16S)-16-benzyl-2,5,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] acetate?
[(1R,2R,5R,7S,11R,12S,13S,14S,15R,16S)-16-benzyl-2,5,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] acetate has a molecular weight of 511.66 g/mol, XLogP of 2.93, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R,7S,11R,12S,13S,14S,15R,16S)-16-benzyl-2,5,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] acetate is sourced from PubChem (CID 170989357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).