[(1S,2R,3E,5R,7S,9E,11S,14S,15R,16R)-5-hydroxy-16-[(S)-hydroxy(phenyl)methyl]-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate

C30H39NO5 — CID 170989726

IUPAC[(1S,2R,3E,5R,7S,9E,11S,14S,15R,16R)-5-hydroxy-16-[(S)-hydroxy(phenyl)methyl]-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C/[C@](C)(O)C[C@@H](C)C/C=C/[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H]([C@@H](O)c4ccccc4)NC(=O)[C@]321
InChIInChI=1S/C30H39NO5/c1-18-10-9-13-23-16-19(2)20(3)25-26(27(33)22-11-7-6-8-12-22)31-28(34)30(23,25)24(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-16,18,20,23-27,33,35H,10,17H2,1-5H3,(H,31,34)/b13-9+,15-14+/t18-,20+,23-,24+,25-,26+,27-,29-,30+/m0/s1
InChIKeyGQJTZUBHCMVKGA-IJWFZUFLSA-N
MW493.64 g/mol
LogP4.26
Rot. Bonds3

About [(1S,2R,3E,5R,7S,9E,11S,14S,15R,16R)-5-hydroxy-16-[(S)-hydroxy(phenyl)methyl]-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate

[(1S,2R,3E,5R,7S,9E,11S,14S,15R,16R)-5-hydroxy-16-[(S)-hydroxy(phenyl)methyl]-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate (PubChem CID 170989726) has the molecular formula C30H39NO5 and a molecular weight of 493.64 g/mol. Its IUPAC name is [(1S,2R,3E,5R,7S,9E,11S,14S,15R,16R)-5-hydroxy-16-[(S)-hydroxy(phenyl)methyl]-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3E,5R,7S,9E,11S,14S,15R,16R)-5-hydroxy-16-[(S)-hydroxy(phenyl)methyl]-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate
PubChem CID170989726
Molecular FormulaC30H39NO5
Molecular Weight493.64 g/mol
Exact Mass493.28
IUPAC Name[(1S,2R,3E,5R,7S,9E,11S,14S,15R,16R)-5-hydroxy-16-[(S)-hydroxy(phenyl)methyl]-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C/[C@](C)(O)C[C@@H](C)C/C=C/[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H]([C@@H](O)c4ccccc4)NC(=O)[C@]321
InChIInChI=1S/C30H39NO5/c1-18-10-9-13-23-16-19(2)20(3)25-26(27(33)22-11-7-6-8-12-22)31-28(34)30(23,25)24(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-16,18,20,23-27,33,35H,10,17H2,1-5H3,(H,31,34)/b13-9+,15-14+/t18-,20+,23-,24+,25-,26+,27-,29-,30+/m0/s1
InChIKeyGQJTZUBHCMVKGA-IJWFZUFLSA-N
XLogP4.26
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.64
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3E,5R,7S,9E,11S,14S,15R,16R)-5-hydroxy-16-[(S)-hydroxy(phenyl)methyl]-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate?
The IUPAC name of [(1S,2R,3E,5R,7S,9E,11S,14S,15R,16R)-5-hydroxy-16-[(S)-hydroxy(phenyl)methyl]-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate (CID 170989726) is [(1S,2R,3E,5R,7S,9E,11S,14S,15R,16R)-5-hydroxy-16-[(S)-hydroxy(phenyl)methyl]-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate.
What is the SMILES notation for [(1S,2R,3E,5R,7S,9E,11S,14S,15R,16R)-5-hydroxy-16-[(S)-hydroxy(phenyl)methyl]-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate?
The canonical SMILES for [(1S,2R,3E,5R,7S,9E,11S,14S,15R,16R)-5-hydroxy-16-[(S)-hydroxy(phenyl)methyl]-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate is CC(=O)O[C@@H]1/C=C/[C@](C)(O)C[C@@H](C)C/C=C/[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H]([C@@H](O)c4ccccc4)NC(=O)[C@]321.
What is the InChIKey of [(1S,2R,3E,5R,7S,9E,11S,14S,15R,16R)-5-hydroxy-16-[(S)-hydroxy(phenyl)methyl]-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate?
The InChIKey is GQJTZUBHCMVKGA-IJWFZUFLSA-N. The full InChI is InChI=1S/C30H39NO5/c1-18-10-9-13-23-16-19(2)20(3)25-26(27(33)22-11-7-6-8-12-22)31-28(34)30(23,25)24(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-16,18,20,23-27,33,35H,10,17H2,1-5H3,(H,31,34)/b13-9+,15-14+/t18-,20+,23-,24+,25-,26+,27-,29-,30+/m0/s1.
What are the key properties of [(1S,2R,3E,5R,7S,9E,11S,14S,15R,16R)-5-hydroxy-16-[(S)-hydroxy(phenyl)methyl]-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate?
[(1S,2R,3E,5R,7S,9E,11S,14S,15R,16R)-5-hydroxy-16-[(S)-hydroxy(phenyl)methyl]-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate has a molecular weight of 493.64 g/mol, XLogP of 4.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3E,5R,7S,9E,11S,14S,15R,16R)-5-hydroxy-16-[(S)-hydroxy(phenyl)methyl]-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate is sourced from PubChem (CID 170989726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).