[(1S,4S,7R,9R,11S)-9-tert-butyl-9-hydroxy-5-(oxetan-3-ylmethyl)-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate

C26H29NO9 — CID 176738230

IUPAC[(1S,4S,7R,9R,11S)-9-tert-butyl-9-hydroxy-5-(oxetan-3-ylmethyl)-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate
SMILESCC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2N(CC4COC4)C(=O)C(OC(=O)c4ccccc4)C213
InChIInChI=1S/C26H29NO9/c1-23(2,3)25(32)9-16-24(10-17(28)34-16)22(31)36-21-26(24,25)18(19(29)27(21)11-14-12-33-13-14)35-20(30)15-7-5-4-6-8-15/h4-8,14,16,18,21,32H,9-13H2,1-3H3/t16-,18?,21-,24-,25+,26?/m0/s1
InChIKeyBTNIRZFCUVFJCP-STGZSMOISA-N
MW499.52 g/mol
LogP1.05
Rot. Bonds4

About [(1S,4S,7R,9R,11S)-9-tert-butyl-9-hydroxy-5-(oxetan-3-ylmethyl)-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate

[(1S,4S,7R,9R,11S)-9-tert-butyl-9-hydroxy-5-(oxetan-3-ylmethyl)-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate (PubChem CID 176738230) has the molecular formula C26H29NO9 and a molecular weight of 499.52 g/mol. Its IUPAC name is [(1S,4S,7R,9R,11S)-9-tert-butyl-9-hydroxy-5-(oxetan-3-ylmethyl)-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate.

Molecular Properties

Compound Name[(1S,4S,7R,9R,11S)-9-tert-butyl-9-hydroxy-5-(oxetan-3-ylmethyl)-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate
PubChem CID176738230
Molecular FormulaC26H29NO9
Molecular Weight499.52 g/mol
Exact Mass499.18
IUPAC Name[(1S,4S,7R,9R,11S)-9-tert-butyl-9-hydroxy-5-(oxetan-3-ylmethyl)-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate
SMILESCC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2N(CC4COC4)C(=O)C(OC(=O)c4ccccc4)C213
InChIInChI=1S/C26H29NO9/c1-23(2,3)25(32)9-16-24(10-17(28)34-16)22(31)36-21-26(24,25)18(19(29)27(21)11-14-12-33-13-14)35-20(30)15-7-5-4-6-8-15/h4-8,14,16,18,21,32H,9-13H2,1-3H3/t16-,18?,21-,24-,25+,26?/m0/s1
InChIKeyBTNIRZFCUVFJCP-STGZSMOISA-N
XLogP1.05
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S,4S,7R,9R,11S)-9-tert-butyl-9-hydroxy-5-(oxetan-3-ylmethyl)-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate with MolForge

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Related Compounds

[(1S,4S,7R,9R,11S)-9-tert-butyl-9-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate
CID 176738072
[(1S,4S,7R,9R,11S)-9-tert-butyl-5-[[1-(2,2-difluoro-1,3-dihydroindene-5-carbonyl)piperidin-4-yl]methyl]-9-hydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate
CID 176738153
[(1S,4S,7S,8S,9R,11S)-9-tert-butyl-5-[(2,4-dimethoxyphenyl)methyl]-9-hydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate
CID 176738063
[(1S,4S,7R,8S,9R,11S)-9-tert-butyl-9-hydroxy-5-(3-methoxyphenyl)-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate
CID 176738106
(7R,9R,11S)-9-tert-butyl-9-hydroxy-7-prop-2-ynoxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione
CID 166062700
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
(3-methoxy-2,2,4,4-tetramethylcyclobutyl) benzoate
CID 118321450
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184890
[(4R,5S)-2,2-dimethyl-5-(piperidin-1-ylmethyl)oxan-4-yl] benzoate
CID 1400019
ethyl (1S,4R,6R)-4-benzoyloxy-6-hydroxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-3-methylcyclohex-2-ene-1-carboxylate
CID 102069347
[(1R,3R,4S,5R)-3-bromo-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate
CID 70020507

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,7R,9R,11S)-9-tert-butyl-9-hydroxy-5-(oxetan-3-ylmethyl)-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate?
The IUPAC name of [(1S,4S,7R,9R,11S)-9-tert-butyl-9-hydroxy-5-(oxetan-3-ylmethyl)-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate (CID 176738230) is [(1S,4S,7R,9R,11S)-9-tert-butyl-9-hydroxy-5-(oxetan-3-ylmethyl)-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate.
What is the SMILES notation for [(1S,4S,7R,9R,11S)-9-tert-butyl-9-hydroxy-5-(oxetan-3-ylmethyl)-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate?
The canonical SMILES for [(1S,4S,7R,9R,11S)-9-tert-butyl-9-hydroxy-5-(oxetan-3-ylmethyl)-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate is CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2N(CC4COC4)C(=O)C(OC(=O)c4ccccc4)C213.
What is the InChIKey of [(1S,4S,7R,9R,11S)-9-tert-butyl-9-hydroxy-5-(oxetan-3-ylmethyl)-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate?
The InChIKey is BTNIRZFCUVFJCP-STGZSMOISA-N. The full InChI is InChI=1S/C26H29NO9/c1-23(2,3)25(32)9-16-24(10-17(28)34-16)22(31)36-21-26(24,25)18(19(29)27(21)11-14-12-33-13-14)35-20(30)15-7-5-4-6-8-15/h4-8,14,16,18,21,32H,9-13H2,1-3H3/t16-,18?,21-,24-,25+,26?/m0/s1.
What are the key properties of [(1S,4S,7R,9R,11S)-9-tert-butyl-9-hydroxy-5-(oxetan-3-ylmethyl)-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate?
[(1S,4S,7R,9R,11S)-9-tert-butyl-9-hydroxy-5-(oxetan-3-ylmethyl)-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate has a molecular weight of 499.52 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,7R,9R,11S)-9-tert-butyl-9-hydroxy-5-(oxetan-3-ylmethyl)-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate is sourced from PubChem (CID 176738230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).