methyl (1S,6S,8R,9R,11S)-11-hydroxy-9-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-18-oxo-10-oxa-2-azapentacyclo[9.7.0.01,8.02,6.012,17]octadeca-12,14,16-triene-8-carboxylate

C34H32N2O7 — CID 139085250

IUPACmethyl (1S,6S,8R,9R,11S)-11-hydroxy-9-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-18-oxo-10-oxa-2-azapentacyclo[9.7.0.01,8.02,6.012,17]octadeca-12,14,16-triene-8-carboxylate
SMILESCOC(=O)[C@]12C[C@@H]3CCCN3[C@]13C(=O)c1ccccc1[C@]3(O)O[C@H]2[C@@H]1[C@@H](c2ccccc2)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C34H32N2O7/c1-41-23-16-14-21(15-17-23)36-27(26(30(36)38)20-9-4-3-5-10-20)29-32(31(39)42-2)19-22-11-8-18-35(22)33(32)28(37)24-12-6-7-13-25(24)34(33,40)43-29/h3-7,9-10,12-17,22,26-27,29,40H,8,11,18-19H2,1-2H3/t22-,26+,27-,29-,32+,33+,34-/m0/s1
InChIKeyFJMPOPANUUVOSZ-CXBLQZDCSA-N
MW580.64 g/mol
LogP3.40
Rot. Bonds5

About methyl (1S,6S,8R,9R,11S)-11-hydroxy-9-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-18-oxo-10-oxa-2-azapentacyclo[9.7.0.01,8.02,6.012,17]octadeca-12,14,16-triene-8-carboxylate

methyl (1S,6S,8R,9R,11S)-11-hydroxy-9-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-18-oxo-10-oxa-2-azapentacyclo[9.7.0.01,8.02,6.012,17]octadeca-12,14,16-triene-8-carboxylate (PubChem CID 139085250) has the molecular formula C34H32N2O7 and a molecular weight of 580.64 g/mol. Its IUPAC name is methyl (1S,6S,8R,9R,11S)-11-hydroxy-9-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-18-oxo-10-oxa-2-azapentacyclo[9.7.0.01,8.02,6.012,17]octadeca-12,14,16-triene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6S,8R,9R,11S)-11-hydroxy-9-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-18-oxo-10-oxa-2-azapentacyclo[9.7.0.01,8.02,6.012,17]octadeca-12,14,16-triene-8-carboxylate
PubChem CID139085250
Molecular FormulaC34H32N2O7
Molecular Weight580.64 g/mol
Exact Mass580.22
IUPAC Namemethyl (1S,6S,8R,9R,11S)-11-hydroxy-9-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-18-oxo-10-oxa-2-azapentacyclo[9.7.0.01,8.02,6.012,17]octadeca-12,14,16-triene-8-carboxylate
SMILESCOC(=O)[C@]12C[C@@H]3CCCN3[C@]13C(=O)c1ccccc1[C@]3(O)O[C@H]2[C@@H]1[C@@H](c2ccccc2)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C34H32N2O7/c1-41-23-16-14-21(15-17-23)36-27(26(30(36)38)20-9-4-3-5-10-20)29-32(31(39)42-2)19-22-11-8-18-35(22)33(32)28(37)24-12-6-7-13-25(24)34(33,40)43-29/h3-7,9-10,12-17,22,26-27,29,40H,8,11,18-19H2,1-2H3/t22-,26+,27-,29-,32+,33+,34-/m0/s1
InChIKeyFJMPOPANUUVOSZ-CXBLQZDCSA-N
XLogP3.40
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.64
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (1S,6S,8R,9R,11S)-11-hydroxy-9-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-18-oxo-10-oxa-2-azapentacyclo[9.7.0.01,8.02,6.012,17]octadeca-12,14,16-triene-8-carboxylate with MolForge

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Related Compounds

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(3R,3'R)-3'-[(S)-hydroxy-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]methyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of methyl (1S,6S,8R,9R,11S)-11-hydroxy-9-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-18-oxo-10-oxa-2-azapentacyclo[9.7.0.01,8.02,6.012,17]octadeca-12,14,16-triene-8-carboxylate?
The IUPAC name of methyl (1S,6S,8R,9R,11S)-11-hydroxy-9-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-18-oxo-10-oxa-2-azapentacyclo[9.7.0.01,8.02,6.012,17]octadeca-12,14,16-triene-8-carboxylate (CID 139085250) is methyl (1S,6S,8R,9R,11S)-11-hydroxy-9-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-18-oxo-10-oxa-2-azapentacyclo[9.7.0.01,8.02,6.012,17]octadeca-12,14,16-triene-8-carboxylate.
What is the SMILES notation for methyl (1S,6S,8R,9R,11S)-11-hydroxy-9-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-18-oxo-10-oxa-2-azapentacyclo[9.7.0.01,8.02,6.012,17]octadeca-12,14,16-triene-8-carboxylate?
The canonical SMILES for methyl (1S,6S,8R,9R,11S)-11-hydroxy-9-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-18-oxo-10-oxa-2-azapentacyclo[9.7.0.01,8.02,6.012,17]octadeca-12,14,16-triene-8-carboxylate is COC(=O)[C@]12C[C@@H]3CCCN3[C@]13C(=O)c1ccccc1[C@]3(O)O[C@H]2[C@@H]1[C@@H](c2ccccc2)C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of methyl (1S,6S,8R,9R,11S)-11-hydroxy-9-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-18-oxo-10-oxa-2-azapentacyclo[9.7.0.01,8.02,6.012,17]octadeca-12,14,16-triene-8-carboxylate?
The InChIKey is FJMPOPANUUVOSZ-CXBLQZDCSA-N. The full InChI is InChI=1S/C34H32N2O7/c1-41-23-16-14-21(15-17-23)36-27(26(30(36)38)20-9-4-3-5-10-20)29-32(31(39)42-2)19-22-11-8-18-35(22)33(32)28(37)24-12-6-7-13-25(24)34(33,40)43-29/h3-7,9-10,12-17,22,26-27,29,40H,8,11,18-19H2,1-2H3/t22-,26+,27-,29-,32+,33+,34-/m0/s1.
What are the key properties of methyl (1S,6S,8R,9R,11S)-11-hydroxy-9-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-18-oxo-10-oxa-2-azapentacyclo[9.7.0.01,8.02,6.012,17]octadeca-12,14,16-triene-8-carboxylate?
methyl (1S,6S,8R,9R,11S)-11-hydroxy-9-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-18-oxo-10-oxa-2-azapentacyclo[9.7.0.01,8.02,6.012,17]octadeca-12,14,16-triene-8-carboxylate has a molecular weight of 580.64 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6S,8R,9R,11S)-11-hydroxy-9-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-18-oxo-10-oxa-2-azapentacyclo[9.7.0.01,8.02,6.012,17]octadeca-12,14,16-triene-8-carboxylate is sourced from PubChem (CID 139085250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).