[(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

C31H33NO10 — CID 176738063

IUPAC[(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
SMILESCOc1ccc(CN2C(=O)[C@@H](OC(=O)c3ccccc3)[C@@]34[C@@H]2OC(=O)[C@@]32CC(=O)O[C@H]2C[C@@]4(O)C(C)(C)C)c(OC)c1
InChIInChI=1S/C31H33NO10/c1-28(2,3)30(37)14-21-29(15-22(33)40-21)27(36)42-26-31(29,30)23(41-25(35)17-9-7-6-8-10-17)24(34)32(26)16-18-11-12-19(38-4)13-20(18)39-5/h6-13,21,23,26,37H,14-16H2,1-5H3/t21-,23+,26-,29-,30+,31+/m0/s1
InChIKeyMBIUILQSBMZLHO-FAOUIGDASA-N
MW579.60 g/mol
LogP2.62
Rot. Bonds6

About [(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

[(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 (PubChem CID 176738063) has the molecular formula C31H33NO10 and a molecular weight of 579.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID176738063
Molecular FormulaC31H33NO10
Molecular Weight579.60 g/mol
Exact Mass579.21
IUPAC Name[(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
SMILESCOc1ccc(CN2C(=O)[C@@H](OC(=O)c3ccccc3)[C@@]34[C@@H]2OC(=O)[C@@]32CC(=O)O[C@H]2C[C@@]4(O)C(C)(C)C)c(OC)c1
InChIInChI=1S/C31H33NO10/c1-28(2,3)30(37)14-21-29(15-22(33)40-21)27(36)42-26-31(29,30)23(41-25(35)17-9-7-6-8-10-17)24(34)32(26)16-18-11-12-19(38-4)13-20(18)39-5/h6-13,21,23,26,37H,14-16H2,1-5H3/t21-,23+,26-,29-,30+,31+/m0/s1
InChIKeyMBIUILQSBMZLHO-FAOUIGDASA-N
XLogP2.62
TPSA137.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.60
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(1S,4S,7R,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 176738128
[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl] hydrogen carbonate
CID 70448396
[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-methoxycarbonyl-4-oxoazetidin-3-yl]-phenylmethoxycarbamic acid
CID 18644494
[(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 57198271
(2S,5R)-2-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2,5-dihydropyridin-6-one
CID 11602763
3-[(2,4-dimethoxyphenyl)methyl]-2-phenyl-1,3-thiazolidin-4-one
CID 3364684
(3S,4R)-3-amino-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 131864147
methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 154598078
2-(2,4-dimethoxyphenyl)-1-phenylethanone
CID 10467591
[(2R,3S)-3-[benzyl(carboxy)amino]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-2-yl]methylimino-iminoazanium
CID 118379450
[(2S,3S)-3-tert-butyl-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 70430826
benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-oxoazetidin-3-yl]carbamic acid
CID 118379475

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(CN2C(=O)[C@@H](OC(=O)c3ccccc3)[C@@]34[C@@H]2OC(=O)[C@@]32CC(=O)O[C@H]2C[C@@]4(O)C(C)(C)C)c(OC)c1.
What is the InChIKey of [(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?
The InChIKey is MBIUILQSBMZLHO-FAOUIGDASA-N. The full InChI is InChI=1S/C31H33NO10/c1-28(2,3)30(37)14-21-29(15-22(33)40-21)27(36)42-26-31(29,30)23(41-25(35)17-9-7-6-8-10-17)24(34)32(26)16-18-11-12-19(38-4)13-20(18)39-5/h6-13,21,23,26,37H,14-16H2,1-5H3/t21-,23+,26-,29-,30+,31+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 579.60 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 176738063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).