[(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

C30H31NO9 — CID 176738072

IUPAC[(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
SMILESCC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2N(CCc4ccc(O)cc4)C(=O)C(OC(=O)c4ccccc4)C213
InChIInChI=1S/C30H31NO9/c1-27(2,3)29(37)15-20-28(16-21(33)38-20)26(36)40-25-30(28,29)22(39-24(35)18-7-5-4-6-8-18)23(34)31(25)14-13-17-9-11-19(32)12-10-17/h4-12,20,22,25,32,37H,13-16H2,1-3H3/t20-,22?,25-,28-,29+,30?/m0/s1
InChIKeyZYVFFUQXKPULIA-GGNIWWSJSA-N
MW549.58 g/mol
LogP2.35
Rot. Bonds5

About [(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

[(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 (PubChem CID 176738072) has the molecular formula C30H31NO9 and a molecular weight of 549.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID176738072
Molecular FormulaC30H31NO9
Molecular Weight549.58 g/mol
Exact Mass549.20
IUPAC Name[(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
SMILESCC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2N(CCc4ccc(O)cc4)C(=O)C(OC(=O)c4ccccc4)C213
InChIInChI=1S/C30H31NO9/c1-27(2,3)29(37)15-20-28(16-21(33)38-20)26(36)40-25-30(28,29)22(39-24(35)18-7-5-4-6-8-18)23(34)31(25)14-13-17-9-11-19(32)12-10-17/h4-12,20,22,25,32,37H,13-16H2,1-3H3/t20-,22?,25-,28-,29+,30?/m0/s1
InChIKeyZYVFFUQXKPULIA-GGNIWWSJSA-N
XLogP2.35
TPSA139.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 52.35
H-Bond Donors ≤ 52
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-[2-(4-hydroxyphenyl)ethyl]-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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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2N(CCc4ccc(O)cc4)C(=O)C(OC(=O)c4ccccc4)C213.
What is the InChIKey of [(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?
The InChIKey is ZYVFFUQXKPULIA-GGNIWWSJSA-N. The full InChI is InChI=1S/C30H31NO9/c1-27(2,3)29(37)15-20-28(16-21(33)38-20)26(36)40-25-30(28,29)22(39-24(35)18-7-5-4-6-8-18)23(34)31(25)14-13-17-9-11-19(32)12-10-17/h4-12,20,22,25,32,37H,13-16H2,1-3H3/t20-,22?,25-,28-,29+,30?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 549.58 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 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-[2-(4-hydroxyphenyl)ethyl]-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 176738072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).