methyl (2S,7R,9S,10S,12R)-12-hydroxy-10-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-11-oxa-3-azahexacyclo[11.7.1.02,9.02,12.03,7.017,21]henicosa-1(20),13,15,17(21),18-pentaene-9-carboxylate

C37H34N2O7 — CID 71661683

IUPACmethyl (2S,7R,9S,10S,12R)-12-hydroxy-10-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-11-oxa-3-azahexacyclo[11.7.1.02,9.02,12.03,7.017,21]henicosa-1(20),13,15,17(21),18-pentaene-9-carboxylate
SMILESCOC(=O)[C@@]12C[C@H]3CCCN3[C@@]13c1cccc4cccc(c14)[C@@]3(O)O[C@@H]2[C@@H]1[C@@H](Oc2ccccc2)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C37H34N2O7/c1-43-25-18-16-23(17-19-25)39-30(31(33(39)40)45-26-12-4-3-5-13-26)32-35(34(41)44-2)21-24-11-8-20-38(24)36(35)27-14-6-9-22-10-7-15-28(29(22)27)37(36,42)46-32/h3-7,9-10,12-19,24,30-32,42H,8,11,20-21H2,1-2H3/t24-,30+,31-,32-,35+,36+,37-/m1/s1
InChIKeyGCEXOKDYCSBPRS-PQSPWABKSA-N
MW618.69 g/mol
LogP4.49
Rot. Bonds6

About methyl (2S,7R,9S,10S,12R)-12-hydroxy-10-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-11-oxa-3-azahexacyclo[11.7.1.02,9.02,12.03,7.017,21]henicosa-1(20),13,15,17(21),18-pentaene-9-carboxylate

methyl (2S,7R,9S,10S,12R)-12-hydroxy-10-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-11-oxa-3-azahexacyclo[11.7.1.02,9.02,12.03,7.017,21]henicosa-1(20),13,15,17(21),18-pentaene-9-carboxylate (PubChem CID 71661683) has the molecular formula C37H34N2O7 and a molecular weight of 618.69 g/mol. Its IUPAC name is methyl (2S,7R,9S,10S,12R)-12-hydroxy-10-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-11-oxa-3-azahexacyclo[11.7.1.02,9.02,12.03,7.017,21]henicosa-1(20),13,15,17(21),18-pentaene-9-carboxylate.

Molecular Properties

Compound Namemethyl (2S,7R,9S,10S,12R)-12-hydroxy-10-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-11-oxa-3-azahexacyclo[11.7.1.02,9.02,12.03,7.017,21]henicosa-1(20),13,15,17(21),18-pentaene-9-carboxylate
PubChem CID71661683
Molecular FormulaC37H34N2O7
Molecular Weight618.69 g/mol
Exact Mass618.24
IUPAC Namemethyl (2S,7R,9S,10S,12R)-12-hydroxy-10-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-11-oxa-3-azahexacyclo[11.7.1.02,9.02,12.03,7.017,21]henicosa-1(20),13,15,17(21),18-pentaene-9-carboxylate
SMILESCOC(=O)[C@@]12C[C@H]3CCCN3[C@@]13c1cccc4cccc(c14)[C@@]3(O)O[C@@H]2[C@@H]1[C@@H](Oc2ccccc2)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C37H34N2O7/c1-43-25-18-16-23(17-19-25)39-30(31(33(39)40)45-26-12-4-3-5-13-26)32-35(34(41)44-2)21-24-11-8-20-38(24)36(35)27-14-6-9-22-10-7-15-28(29(22)27)37(36,42)46-32/h3-7,9-10,12-19,24,30-32,42H,8,11,20-21H2,1-2H3/t24-,30+,31-,32-,35+,36+,37-/m1/s1
InChIKeyGCEXOKDYCSBPRS-PQSPWABKSA-N
XLogP4.49
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.69
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S,7R,9S,10S,12R)-12-hydroxy-10-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-11-oxa-3-azahexacyclo[11.7.1.02,9.02,12.03,7.017,21]henicosa-1(20),13,15,17(21),18-pentaene-9-carboxylate with MolForge

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Related Compounds

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
(3S,3aS,6S,6aR)-1,4-bis(4-methoxyphenyl)-3-methyl-6-phenoxy-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-2,5-dione
CID 10389432
methyl (1S,10R,11S)-4-bromo-11-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-10-carboxylate
CID 135023363
1-[(2R,3S)-1-(4-methoxyphenyl)-2-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-4-oxoazetidin-3-yl]pyrrole-2,5-dione
CID 10347209
methyl (3S,3aR,9bS)-8-bromo-3-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-1-methyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate
CID 135023359
3-benzoyl-1-(4-methoxyphenyl)piperidin-2-one
CID 166437081
(3R,4S)-4-[(1S)-1-hydroxy-3-oxobutyl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
CID 139089949
N-tert-butyl-2-hydroxy-2-[1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]acetamide
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(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
CID 135013406
(3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
CID 127025522
(2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbonyl chloride
CID 15459112

Frequently Asked Questions

What is the IUPAC name of methyl (2S,7R,9S,10S,12R)-12-hydroxy-10-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-11-oxa-3-azahexacyclo[11.7.1.02,9.02,12.03,7.017,21]henicosa-1(20),13,15,17(21),18-pentaene-9-carboxylate?
The IUPAC name of methyl (2S,7R,9S,10S,12R)-12-hydroxy-10-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-11-oxa-3-azahexacyclo[11.7.1.02,9.02,12.03,7.017,21]henicosa-1(20),13,15,17(21),18-pentaene-9-carboxylate (CID 71661683) is methyl (2S,7R,9S,10S,12R)-12-hydroxy-10-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-11-oxa-3-azahexacyclo[11.7.1.02,9.02,12.03,7.017,21]henicosa-1(20),13,15,17(21),18-pentaene-9-carboxylate.
What is the SMILES notation for methyl (2S,7R,9S,10S,12R)-12-hydroxy-10-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-11-oxa-3-azahexacyclo[11.7.1.02,9.02,12.03,7.017,21]henicosa-1(20),13,15,17(21),18-pentaene-9-carboxylate?
The canonical SMILES for methyl (2S,7R,9S,10S,12R)-12-hydroxy-10-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-11-oxa-3-azahexacyclo[11.7.1.02,9.02,12.03,7.017,21]henicosa-1(20),13,15,17(21),18-pentaene-9-carboxylate is COC(=O)[C@@]12C[C@H]3CCCN3[C@@]13c1cccc4cccc(c14)[C@@]3(O)O[C@@H]2[C@@H]1[C@@H](Oc2ccccc2)C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of methyl (2S,7R,9S,10S,12R)-12-hydroxy-10-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-11-oxa-3-azahexacyclo[11.7.1.02,9.02,12.03,7.017,21]henicosa-1(20),13,15,17(21),18-pentaene-9-carboxylate?
The InChIKey is GCEXOKDYCSBPRS-PQSPWABKSA-N. The full InChI is InChI=1S/C37H34N2O7/c1-43-25-18-16-23(17-19-25)39-30(31(33(39)40)45-26-12-4-3-5-13-26)32-35(34(41)44-2)21-24-11-8-20-38(24)36(35)27-14-6-9-22-10-7-15-28(29(22)27)37(36,42)46-32/h3-7,9-10,12-19,24,30-32,42H,8,11,20-21H2,1-2H3/t24-,30+,31-,32-,35+,36+,37-/m1/s1.
What are the key properties of methyl (2S,7R,9S,10S,12R)-12-hydroxy-10-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-11-oxa-3-azahexacyclo[11.7.1.02,9.02,12.03,7.017,21]henicosa-1(20),13,15,17(21),18-pentaene-9-carboxylate?
methyl (2S,7R,9S,10S,12R)-12-hydroxy-10-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-11-oxa-3-azahexacyclo[11.7.1.02,9.02,12.03,7.017,21]henicosa-1(20),13,15,17(21),18-pentaene-9-carboxylate has a molecular weight of 618.69 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,7R,9S,10S,12R)-12-hydroxy-10-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-11-oxa-3-azahexacyclo[11.7.1.02,9.02,12.03,7.017,21]henicosa-1(20),13,15,17(21),18-pentaene-9-carboxylate is sourced from PubChem (CID 71661683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).