bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-(2-methoxyethyl)-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;methane

C190H229Cl5F4N14O23S5 — CID 161089590

IUPACbis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-(2-methoxyethyl)-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;methane
SMILESC.C.C.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](CCOC)(OC)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@](O)(c2ccncc2F)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@](O)(c2ccncc2F)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C[C@@H]1[C@@H](C)C/C=C/[C@](O)(c2ccncc2F)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@@H]1[C@@H](C)C/C=C/[C@](O)(c2ccncc2F)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/2C38H43ClFN3O4S.2C37H41ClFN3O5S.C37H49ClN2O5S.3CH4/c2*1-24-6-4-16-38(45,32-14-17-41-20-33(32)40)31-11-8-28(31)21-43-22-37(15-5-7-26-18-29(39)10-12-30(26)37)23-47-35-13-9-27(19-34(35)43)36(44)42-48(3,46)25(24)2;2*1-23-5-3-15-37(44,31-13-16-40-19-32(31)39)30-10-7-27(30)20-42-21-36(14-4-6-25-17-28(38)9-11-29(25)36)22-47-34-12-8-26(18-33(34)42)35(43)41-48(45,46)24(23)2;1-25-8-6-17-37(44-4,18-19-43-3)32-13-10-29(32)22-40-23-36(16-7-9-27-20-30(38)12-14-31(27)36)24-45-34-15-11-28(21-33(34)40)35(41)39-46(5,42)26(25)2;;;/h2*4,9-10,12-14,16-20,24-25,28,31,45H,3,5-8,11,15,21-23H2,1-2H3,(H,42,44,46);2*3,8-9,11-13,15-19,23-24,27,30,44H,4-7,10,14,20-22H2,1-2H3,(H,41,43);6,11-12,14-15,17,20-21,25-26,29,32H,5,7-10,13,16,18-19,22-24H2,1-4H3,(H,39,41,42);3*1H4/b2*16-4+;2*15-3+;17-6+;;;/t2*24-,25+,28-,31+,37-,38-,48?;2*23-,24+,27-,30+,36-,37+;25-,26+,29-,32+,36-,37+,46?;;;/m00000.../s1
InChIKeyUGZLZSTXFUUOHC-WYLAQLKGSA-N
MW3490.59 g/mol
LogP34.34
Rot. Bonds8

About bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-(2-methoxyethyl)-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;methane

bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-(2-methoxyethyl)-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;methane (PubChem CID 161089590) has the molecular formula C190H229Cl5F4N14O23S5 and a molecular weight of 3490.59 g/mol. Its IUPAC name is bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-(2-methoxyethyl)-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;methane.

Molecular Properties

Compound Namebis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-(2-methoxyethyl)-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;methane
PubChem CID161089590
Molecular FormulaC190H229Cl5F4N14O23S5
Molecular Weight3490.59 g/mol
Exact Mass3485.42
IUPAC Namebis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-(2-methoxyethyl)-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;methane
SMILESC.C.C.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](CCOC)(OC)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@](O)(c2ccncc2F)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@](O)(c2ccncc2F)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C[C@@H]1[C@@H](C)C/C=C/[C@](O)(c2ccncc2F)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@@H]1[C@@H](C)C/C=C/[C@](O)(c2ccncc2F)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/2C38H43ClFN3O4S.2C37H41ClFN3O5S.C37H49ClN2O5S.3CH4/c2*1-24-6-4-16-38(45,32-14-17-41-20-33(32)40)31-11-8-28(31)21-43-22-37(15-5-7-26-18-29(39)10-12-30(26)37)23-47-35-13-9-27(19-34(35)43)36(44)42-48(3,46)25(24)2;2*1-23-5-3-15-37(44,31-13-16-40-19-32(31)39)30-10-7-27(30)20-42-21-36(14-4-6-25-17-28(38)9-11-29(25)36)22-47-34-12-8-26(18-33(34)42)35(43)41-48(45,46)24(23)2;1-25-8-6-17-37(44-4,18-19-43-3)32-13-10-29(32)22-40-23-36(16-7-9-27-20-30(38)12-14-31(27)36)24-45-34-15-11-28(21-33(34)40)35(41)39-46(5,42)26(25)2;;;/h2*4,9-10,12-14,16-20,24-25,28,31,45H,3,5-8,11,15,21-23H2,1-2H3,(H,42,44,46);2*3,8-9,11-13,15-19,23-24,27,30,44H,4-7,10,14,20-22H2,1-2H3,(H,41,43);6,11-12,14-15,17,20-21,25-26,29,32H,5,7-10,13,16,18-19,22-24H2,1-4H3,(H,39,41,42);3*1H4/b2*16-4+;2*15-3+;17-6+;;;/t2*24-,25+,28-,31+,37-,38-,48?;2*23-,24+,27-,30+,36-,37+;25-,26+,29-,32+,36-,37+,46?;;;/m00000.../s1
InChIKeyUGZLZSTXFUUOHC-WYLAQLKGSA-N
XLogP34.34
TPSA478.28 Ų
H-Bond Donors9
H-Bond Acceptors32
Rotatable Bonds8
Heavy Atoms241
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003490.59
LogP ≤ 534.34
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1032

Analyze bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-(2-methoxyethyl)-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-(2-methoxyethyl)-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;methane?
The IUPAC name of bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-(2-methoxyethyl)-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;methane (CID 161089590) is bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-(2-methoxyethyl)-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;methane.
What is the SMILES notation for bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-(2-methoxyethyl)-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;methane?
The canonical SMILES for bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-(2-methoxyethyl)-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;methane is C.C.C.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](CCOC)(OC)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@](O)(c2ccncc2F)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@](O)(c2ccncc2F)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C[C@@H]1[C@@H](C)C/C=C/[C@](O)(c2ccncc2F)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@@H]1[C@@H](C)C/C=C/[C@](O)(c2ccncc2F)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.
What is the InChIKey of bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-(2-methoxyethyl)-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;methane?
The InChIKey is UGZLZSTXFUUOHC-WYLAQLKGSA-N. The full InChI is InChI=1S/2C38H43ClFN3O4S.2C37H41ClFN3O5S.C37H49ClN2O5S.3CH4/c2*1-24-6-4-16-38(45,32-14-17-41-20-33(32)40)31-11-8-28(31)21-43-22-37(15-5-7-26-18-29(39)10-12-30(26)37)23-47-35-13-9-27(19-34(35)43)36(44)42-48(3,46)25(24)2;2*1-23-5-3-15-37(44,31-13-16-40-19-32(31)39)30-10-7-27(30)20-42-21-36(14-4-6-25-17-28(38)9-11-29(25)36)22-47-34-12-8-26(18-33(34)42)35(43)41-48(45,46)24(23)2;1-25-8-6-17-37(44-4,18-19-43-3)32-13-10-29(32)22-40-23-36(16-7-9-27-20-30(38)12-14-31(27)36)24-45-34-15-11-28(21-33(34)40)35(41)39-46(5,42)26(25)2;;;/h2*4,9-10,12-14,16-20,24-25,28,31,45H,3,5-8,11,15,21-23H2,1-2H3,(H,42,44,46);2*3,8-9,11-13,15-19,23-24,27,30,44H,4-7,10,14,20-22H2,1-2H3,(H,41,43);6,11-12,14-15,17,20-21,25-26,29,32H,5,7-10,13,16,18-19,22-24H2,1-4H3,(H,39,41,42);3*1H4/b2*16-4+;2*15-3+;17-6+;;;/t2*24-,25+,28-,31+,37-,38-,48?;2*23-,24+,27-,30+,36-,37+;25-,26+,29-,32+,36-,37+,46?;;;/m00000.../s1.
What are the key properties of bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-(2-methoxyethyl)-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;methane?
bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-(2-methoxyethyl)-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;methane has a molecular weight of 3490.59 g/mol, XLogP of 34.34, 8 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-4-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-(2-methoxyethyl)-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;methane is sourced from PubChem (CID 161089590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).