[(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

C29H29NO9 — CID 176738106

IUPAC[(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
SMILESCOc1cccc(N2C(=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)c1
InChIInChI=1S/C29H29NO9/c1-26(2,3)28(35)14-19-27(15-20(31)37-19)25(34)39-24-29(27,28)21(38-23(33)16-9-6-5-7-10-16)22(32)30(24)17-11-8-12-18(13-17)36-4/h5-13,19,21,24,35H,14-15H2,1-4H3/t19-,21-,24-,27-,28+,29+/m0/s1
InChIKeyWDEHSPVOBXBUAG-XMPRXMQPSA-N
MW535.55 g/mol
LogP2.62
Rot. Bonds4

About [(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

[(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 (PubChem CID 176738106) has the molecular formula C29H29NO9 and a molecular weight of 535.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID176738106
Molecular FormulaC29H29NO9
Molecular Weight535.55 g/mol
Exact Mass535.18
IUPAC Name[(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
SMILESCOc1cccc(N2C(=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)c1
InChIInChI=1S/C29H29NO9/c1-26(2,3)28(35)14-19-27(15-20(31)37-19)25(34)39-24-29(27,28)21(38-23(33)16-9-6-5-7-10-16)22(32)30(24)17-11-8-12-18(13-17)36-4/h5-13,19,21,24,35H,14-15H2,1-4H3/t19-,21-,24-,27-,28+,29+/m0/s1
InChIKeyWDEHSPVOBXBUAG-XMPRXMQPSA-N
XLogP2.62
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 52.62
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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cccc(N2C(=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)c1.
What is the InChIKey of [(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?
The InChIKey is WDEHSPVOBXBUAG-XMPRXMQPSA-N. The full InChI is InChI=1S/C29H29NO9/c1-26(2,3)28(35)14-19-27(15-20(31)37-19)25(34)39-24-29(27,28)21(38-23(33)16-9-6-5-7-10-16)22(32)30(24)17-11-8-12-18(13-17)36-4/h5-13,19,21,24,35H,14-15H2,1-4H3/t19-,21-,24-,27-,28+,29+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 535.55 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 176738106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).