(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl 11-chloro-6-hydroxy-3-(4-methylsulfonylphenyl)-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde

C131H111Cl6N7O36S6 — CID 158562406

IUPAC(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl 11-chloro-6-hydroxy-3-(4-methylsulfonylphenyl)-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde
SMILESCC(=O)c1ncc(Cl)cc1O.CN(C)C(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(S(C)(=O)=O)cc2)[C@@H]1c1ccccc1.COC(=O)/C=C/c1ccccc1.COC(=O)C1C(c2ccccc2)C2(c3ccc(S(C)(=O)=O)cc3)Oc3cc(Cl)cnc3C(=O)C12O.COC(=O)C1C(c2ccccc2)C2(c3ccc(S(C)(=O)=O)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O.CS(=O)(=O)c1ccc(-c2oc3cc(Cl)cnc3c(=O)c2O)cc1.CS(=O)(=O)c1ccc(/C=C/C(=O)c2ncc(Cl)cc2O)cc1.CS(=O)(=O)c1ccc(C=O)cc1
InChIInChI=1S/C26H25ClN2O6S.2C25H20ClNO7S.C15H10ClNO5S.C15H12ClNO4S.C10H10O2.C8H8O3S.C7H6ClNO2/c1-29(2)24(31)20-21(15-7-5-4-6-8-15)26(16-9-11-18(12-10-16)36(3,33)34)25(32,23(20)30)22-19(35-26)13-17(27)14-28-22;1-33-23(29)20-19(14-6-4-3-5-7-14)25(15-8-10-17(11-9-15)35(2,31)32)24(20,30)22(28)21-18(34-25)12-16(26)13-27-21;1-33-22(28)20-19(14-6-4-3-5-7-14)25(15-8-10-17(11-9-15)35(2,31)32)23(29)24(20,30)21-18(34-25)12-16(26)13-27-21;1-23(20,21)10-4-2-8(3-5-10)15-14(19)13(18)12-11(22-15)6-9(16)7-17-12;1-22(20,21)12-5-2-10(3-6-12)4-7-13(18)15-14(19)8-11(16)9-17-15;1-12-10(11)8-7-9-5-3-2-4-6-9;1-12(10,11)8-4-2-7(6-9)3-5-8;1-4(10)7-6(11)2-5(8)3-9-7/h4-14,20-21,23,30,32H,1-3H3;2*3-13,19-20,30H,1-2H3;2-7,19H,1H3;2-9,19H,1H3;2-8H,1H3;2-6H,1H3;2-3,11H,1H3/b;;;;7-4+;8-7+;;/t20-,21-,23-,25+,26+;;19?,20?,24-,25?;;;;;/m1.1...../s1
InChIKeyHRAXAMWMRRAPDI-LIXZDLCNSA-N
MW2764.46 g/mol
LogP17.95
Rot. Bonds23

About (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl 11-chloro-6-hydroxy-3-(4-methylsulfonylphenyl)-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde

(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl 11-chloro-6-hydroxy-3-(4-methylsulfonylphenyl)-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde (PubChem CID 158562406) has the molecular formula C131H111Cl6N7O36S6 and a molecular weight of 2764.46 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl 11-chloro-6-hydroxy-3-(4-methylsulfonylphenyl)-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl 11-chloro-6-hydroxy-3-(4-methylsulfonylphenyl)-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde
PubChem CID158562406
Molecular FormulaC131H111Cl6N7O36S6
Molecular Weight2764.46 g/mol
Exact Mass2759.35
IUPAC Name(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl 11-chloro-6-hydroxy-3-(4-methylsulfonylphenyl)-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde
SMILESCC(=O)c1ncc(Cl)cc1O.CN(C)C(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(S(C)(=O)=O)cc2)[C@@H]1c1ccccc1.COC(=O)/C=C/c1ccccc1.COC(=O)C1C(c2ccccc2)C2(c3ccc(S(C)(=O)=O)cc3)Oc3cc(Cl)cnc3C(=O)C12O.COC(=O)C1C(c2ccccc2)C2(c3ccc(S(C)(=O)=O)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O.CS(=O)(=O)c1ccc(-c2oc3cc(Cl)cnc3c(=O)c2O)cc1.CS(=O)(=O)c1ccc(/C=C/C(=O)c2ncc(Cl)cc2O)cc1.CS(=O)(=O)c1ccc(C=O)cc1
InChIInChI=1S/C26H25ClN2O6S.2C25H20ClNO7S.C15H10ClNO5S.C15H12ClNO4S.C10H10O2.C8H8O3S.C7H6ClNO2/c1-29(2)24(31)20-21(15-7-5-4-6-8-15)26(16-9-11-18(12-10-16)36(3,33)34)25(32,23(20)30)22-19(35-26)13-17(27)14-28-22;1-33-23(29)20-19(14-6-4-3-5-7-14)25(15-8-10-17(11-9-15)35(2,31)32)24(20,30)22(28)21-18(34-25)12-16(26)13-27-21;1-33-22(28)20-19(14-6-4-3-5-7-14)25(15-8-10-17(11-9-15)35(2,31)32)23(29)24(20,30)21-18(34-25)12-16(26)13-27-21;1-23(20,21)10-4-2-8(3-5-10)15-14(19)13(18)12-11(22-15)6-9(16)7-17-12;1-22(20,21)12-5-2-10(3-6-12)4-7-13(18)15-14(19)8-11(16)9-17-15;1-12-10(11)8-7-9-5-3-2-4-6-9;1-12(10,11)8-4-2-7(6-9)3-5-8;1-4(10)7-6(11)2-5(8)3-9-7/h4-14,20-21,23,30,32H,1-3H3;2*3-13,19-20,30H,1-2H3;2-7,19H,1H3;2-9,19H,1H3;2-8H,1H3;2-6H,1H3;2-3,11H,1H3/b;;;;7-4+;8-7+;;/t20-,21-,23-,25+,26+;;19?,20?,24-,25?;;;;;/m1.1...../s1
InChIKeyHRAXAMWMRRAPDI-LIXZDLCNSA-N
XLogP17.95
TPSA666.25 Ų
H-Bond Donors7
H-Bond Acceptors42
Rotatable Bonds23
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002764.46
LogP ≤ 517.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl 11-chloro-6-hydroxy-3-(4-methylsulfonylphenyl)-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl 11-chloro-6-hydroxy-3-(4-methylsulfonylphenyl)-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde?
The IUPAC name of (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl 11-chloro-6-hydroxy-3-(4-methylsulfonylphenyl)-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde (CID 158562406) is (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl 11-chloro-6-hydroxy-3-(4-methylsulfonylphenyl)-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde.
What is the SMILES notation for (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl 11-chloro-6-hydroxy-3-(4-methylsulfonylphenyl)-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde?
The canonical SMILES for (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl 11-chloro-6-hydroxy-3-(4-methylsulfonylphenyl)-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde is CC(=O)c1ncc(Cl)cc1O.CN(C)C(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(S(C)(=O)=O)cc2)[C@@H]1c1ccccc1.COC(=O)/C=C/c1ccccc1.COC(=O)C1C(c2ccccc2)C2(c3ccc(S(C)(=O)=O)cc3)Oc3cc(Cl)cnc3C(=O)C12O.COC(=O)C1C(c2ccccc2)C2(c3ccc(S(C)(=O)=O)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O.CS(=O)(=O)c1ccc(-c2oc3cc(Cl)cnc3c(=O)c2O)cc1.CS(=O)(=O)c1ccc(/C=C/C(=O)c2ncc(Cl)cc2O)cc1.CS(=O)(=O)c1ccc(C=O)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl 11-chloro-6-hydroxy-3-(4-methylsulfonylphenyl)-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde?
The InChIKey is HRAXAMWMRRAPDI-LIXZDLCNSA-N. The full InChI is InChI=1S/C26H25ClN2O6S.2C25H20ClNO7S.C15H10ClNO5S.C15H12ClNO4S.C10H10O2.C8H8O3S.C7H6ClNO2/c1-29(2)24(31)20-21(15-7-5-4-6-8-15)26(16-9-11-18(12-10-16)36(3,33)34)25(32,23(20)30)22-19(35-26)13-17(27)14-28-22;1-33-23(29)20-19(14-6-4-3-5-7-14)25(15-8-10-17(11-9-15)35(2,31)32)24(20,30)22(28)21-18(34-25)12-16(26)13-27-21;1-33-22(28)20-19(14-6-4-3-5-7-14)25(15-8-10-17(11-9-15)35(2,31)32)23(29)24(20,30)21-18(34-25)12-16(26)13-27-21;1-23(20,21)10-4-2-8(3-5-10)15-14(19)13(18)12-11(22-15)6-9(16)7-17-12;1-22(20,21)12-5-2-10(3-6-12)4-7-13(18)15-14(19)8-11(16)9-17-15;1-12-10(11)8-7-9-5-3-2-4-6-9;1-12(10,11)8-4-2-7(6-9)3-5-8;1-4(10)7-6(11)2-5(8)3-9-7/h4-14,20-21,23,30,32H,1-3H3;2*3-13,19-20,30H,1-2H3;2-7,19H,1H3;2-9,19H,1H3;2-8H,1H3;2-6H,1H3;2-3,11H,1H3/b;;;;7-4+;8-7+;;/t20-,21-,23-,25+,26+;;19?,20?,24-,25?;;;;;/m1.1...../s1.
What are the key properties of (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl 11-chloro-6-hydroxy-3-(4-methylsulfonylphenyl)-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde?
(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl 11-chloro-6-hydroxy-3-(4-methylsulfonylphenyl)-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde has a molecular weight of 2764.46 g/mol, XLogP of 17.95, 23 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl 11-chloro-6-hydroxy-3-(4-methylsulfonylphenyl)-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde is sourced from PubChem (CID 158562406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).