methyl (3S,12S,13S)-12-hydroxy-5-(4-methylphenyl)sulfonyl-13-phenyl-5-azahexacyclo[15.3.1.115,19.01,14.03,12.06,11]docosa-6,8,10-triene-3-carboxylate

C36H39NO5S — CID 138963192

IUPACmethyl (3S,12S,13S)-12-hydroxy-5-(4-methylphenyl)sulfonyl-13-phenyl-5-azahexacyclo[15.3.1.115,19.01,14.03,12.06,11]docosa-6,8,10-triene-3-carboxylate
SMILESCOC(=O)[C@@]12CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3[C@@]1(O)[C@H](c1ccccc1)C1C3CC4CC(C3)CC1(C4)C2
InChIInChI=1S/C36H39NO5S/c1-23-12-14-28(15-13-23)43(40,41)37-22-35(33(38)42-2)21-34-19-24-16-25(20-34)18-27(17-24)31(34)32(26-8-4-3-5-9-26)36(35,39)29-10-6-7-11-30(29)37/h3-15,24-25,27,31-32,39H,16-22H2,1-2H3/t24?,25?,27?,31?,32-,34?,35-,36-/m1/s1
InChIKeyKNRMDEWIFPTYIM-FMKUMOIHSA-N
MW597.78 g/mol
LogP6.18
Rot. Bonds4

About methyl (3S,12S,13S)-12-hydroxy-5-(4-methylphenyl)sulfonyl-13-phenyl-5-azahexacyclo[15.3.1.115,19.01,14.03,12.06,11]docosa-6,8,10-triene-3-carboxylate

methyl (3S,12S,13S)-12-hydroxy-5-(4-methylphenyl)sulfonyl-13-phenyl-5-azahexacyclo[15.3.1.115,19.01,14.03,12.06,11]docosa-6,8,10-triene-3-carboxylate (PubChem CID 138963192) has the molecular formula C36H39NO5S and a molecular weight of 597.78 g/mol. Its IUPAC name is methyl (3S,12S,13S)-12-hydroxy-5-(4-methylphenyl)sulfonyl-13-phenyl-5-azahexacyclo[15.3.1.115,19.01,14.03,12.06,11]docosa-6,8,10-triene-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,12S,13S)-12-hydroxy-5-(4-methylphenyl)sulfonyl-13-phenyl-5-azahexacyclo[15.3.1.115,19.01,14.03,12.06,11]docosa-6,8,10-triene-3-carboxylate
PubChem CID138963192
Molecular FormulaC36H39NO5S
Molecular Weight597.78 g/mol
Exact Mass597.25
IUPAC Namemethyl (3S,12S,13S)-12-hydroxy-5-(4-methylphenyl)sulfonyl-13-phenyl-5-azahexacyclo[15.3.1.115,19.01,14.03,12.06,11]docosa-6,8,10-triene-3-carboxylate
SMILESCOC(=O)[C@@]12CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3[C@@]1(O)[C@H](c1ccccc1)C1C3CC4CC(C3)CC1(C4)C2
InChIInChI=1S/C36H39NO5S/c1-23-12-14-28(15-13-23)43(40,41)37-22-35(33(38)42-2)21-34-19-24-16-25(20-34)18-27(17-24)31(34)32(26-8-4-3-5-9-26)36(35,39)29-10-6-7-11-30(29)37/h3-15,24-25,27,31-32,39H,16-22H2,1-2H3/t24?,25?,27?,31?,32-,34?,35-,36-/m1/s1
InChIKeyKNRMDEWIFPTYIM-FMKUMOIHSA-N
XLogP6.18
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.78
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3S,12S,13S)-12-hydroxy-5-(4-methylphenyl)sulfonyl-13-phenyl-5-azahexacyclo[15.3.1.115,19.01,14.03,12.06,11]docosa-6,8,10-triene-3-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,12S,13S)-12-hydroxy-5-(4-methylphenyl)sulfonyl-13-phenyl-5-azahexacyclo[15.3.1.115,19.01,14.03,12.06,11]docosa-6,8,10-triene-3-carboxylate?
The IUPAC name of methyl (3S,12S,13S)-12-hydroxy-5-(4-methylphenyl)sulfonyl-13-phenyl-5-azahexacyclo[15.3.1.115,19.01,14.03,12.06,11]docosa-6,8,10-triene-3-carboxylate (CID 138963192) is methyl (3S,12S,13S)-12-hydroxy-5-(4-methylphenyl)sulfonyl-13-phenyl-5-azahexacyclo[15.3.1.115,19.01,14.03,12.06,11]docosa-6,8,10-triene-3-carboxylate.
What is the SMILES notation for methyl (3S,12S,13S)-12-hydroxy-5-(4-methylphenyl)sulfonyl-13-phenyl-5-azahexacyclo[15.3.1.115,19.01,14.03,12.06,11]docosa-6,8,10-triene-3-carboxylate?
The canonical SMILES for methyl (3S,12S,13S)-12-hydroxy-5-(4-methylphenyl)sulfonyl-13-phenyl-5-azahexacyclo[15.3.1.115,19.01,14.03,12.06,11]docosa-6,8,10-triene-3-carboxylate is COC(=O)[C@@]12CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3[C@@]1(O)[C@H](c1ccccc1)C1C3CC4CC(C3)CC1(C4)C2.
What is the InChIKey of methyl (3S,12S,13S)-12-hydroxy-5-(4-methylphenyl)sulfonyl-13-phenyl-5-azahexacyclo[15.3.1.115,19.01,14.03,12.06,11]docosa-6,8,10-triene-3-carboxylate?
The InChIKey is KNRMDEWIFPTYIM-FMKUMOIHSA-N. The full InChI is InChI=1S/C36H39NO5S/c1-23-12-14-28(15-13-23)43(40,41)37-22-35(33(38)42-2)21-34-19-24-16-25(20-34)18-27(17-24)31(34)32(26-8-4-3-5-9-26)36(35,39)29-10-6-7-11-30(29)37/h3-15,24-25,27,31-32,39H,16-22H2,1-2H3/t24?,25?,27?,31?,32-,34?,35-,36-/m1/s1.
What are the key properties of methyl (3S,12S,13S)-12-hydroxy-5-(4-methylphenyl)sulfonyl-13-phenyl-5-azahexacyclo[15.3.1.115,19.01,14.03,12.06,11]docosa-6,8,10-triene-3-carboxylate?
methyl (3S,12S,13S)-12-hydroxy-5-(4-methylphenyl)sulfonyl-13-phenyl-5-azahexacyclo[15.3.1.115,19.01,14.03,12.06,11]docosa-6,8,10-triene-3-carboxylate has a molecular weight of 597.78 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,12S,13S)-12-hydroxy-5-(4-methylphenyl)sulfonyl-13-phenyl-5-azahexacyclo[15.3.1.115,19.01,14.03,12.06,11]docosa-6,8,10-triene-3-carboxylate is sourced from PubChem (CID 138963192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).