(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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'R,9'R,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one

C174H230Cl5F4N13O25P2S5 — CID 160641383

About (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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'R,9'R,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one

(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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'R,9'R,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one (PubChem CID 160641383) has the molecular formula C174H230Cl5F4N13O25P2S5 and a molecular weight of 3379.36 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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'R,9'R,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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'R,9'R,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one
• PubChem CID: 160641383
• Molecular Formula: C174H230Cl5F4N13O25P2S5
• Molecular Weight: 3379.36 g/mol
• Exact Mass: 3374.36
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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'R,9'R,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one
• SMILES: C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)(C(F)(F)P(C)(C)=O)/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@](C)(O)C[C@@H](NC)C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.CN[C@@H]1C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@](C)(O)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.CN[C@H]1C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](C)(O)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C[C@@H]1[C@@H](C)C/C=C/[C@@](O)(C(F)(F)P(C)(C)=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C36H46ClF2N2O5PS.C35H44ClF2N2O6PS.C35H48ClN3O4S.2C34H46ClN3O5S/c1-23-8-6-17-35(43,36(38,39)47(3,4)44)30-13-10-27(30)20-41-21-34(16-7-9-25-18-28(37)12-14-29(25)34)22-46-32-15-11-26(19-31(32)41)33(42)40-48(5,45)24(23)2;1-22-7-5-16-34(42,35(37,38)47(3,4)43)29-12-9-26(29)19-40-20-33(15-6-8-24-17-27(36)11-13-28(24)33)21-46-31-14-10-25(18-30(31)40)32(41)39-48(44,45)23(22)2;1-22-15-28(37-4)18-34(3,41)29-11-8-26(29)19-39-20-35(14-6-7-24-16-27(36)10-12-30(24)35)21-43-32-13-9-25(17-31(32)39)33(40)38-44(5,42)23(22)2;2*1-21-14-27(36-4)17-33(3,40)28-10-7-25(28)18-38-19-34(13-5-6-23-15-26(35)9-11-29(23)34)20-43-31-12-8-24(16-30(31)38)32(39)37-44(41,42)22(21)2/h6,11-12,14-15,17-19,23-24,27,30,43H,5,7-10,13,16,20-22H2,1-4H3,(H,40,42,45);5,10-11,13-14,16-18,22-23,26,29,42H,6-9,12,15,19-21H2,1-4H3,(H,39,41);9-10,12-13,16-17,22-23,26,28-29,37,41H,5-8,11,14-15,18-21H2,1-4H3,(H,38,40,42);2*8-9,11-12,15-16,21-22,25,27-28,36,40H,5-7,10,13-14,17-20H2,1-4H3,(H,37,39)/b17-6+;16-5+;;;/t23-,24+,27-,30+,34-,35+,48?;22-,23+,26-,29+,33-,34-;22-,23+,26-,28-,29+,34+,35-,44?;21-,22+,25-,27+,28+,33+,34-;21-,22+,25-,27-,28+,33-,34-/m00000/s1
• InChIKey: RJFJLXFQMRKLCK-JKDSNQTCSA-N
• XLogP: 29.43
• TPSA: 515.79 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 33
• Rotatable Bonds: 7
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3379.36
LogP ≤ 5	29.43
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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'R,9'R,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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'R,9'R,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one (CID 160641383) is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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'R,9'R,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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'R,9'R,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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'R,9'R,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)(C(F)(F)P(C)(C)=O)/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@](C)(O)C[C@@H](NC)C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.CN[C@@H]1C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@](C)(O)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.CN[C@H]1C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](C)(O)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C[C@@H]1[C@@H](C)C/C=C/[C@@](O)(C(F)(F)P(C)(C)=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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'R,9'R,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one?

The InChIKey is RJFJLXFQMRKLCK-JKDSNQTCSA-N. The full InChI is InChI=1S/C36H46ClF2N2O5PS.C35H44ClF2N2O6PS.C35H48ClN3O4S.2C34H46ClN3O5S/c1-23-8-6-17-35(43,36(38,39)47(3,4)44)30-13-10-27(30)20-41-21-34(16-7-9-25-18-28(37)12-14-29(25)34)22-46-32-15-11-26(19-31(32)41)33(42)40-48(5,45)24(23)2;1-22-7-5-16-34(42,35(37,38)47(3,4)43)29-12-9-26(29)19-40-20-33(15-6-8-24-17-27(36)11-13-28(24)33)21-46-31-14-10-25(18-30(31)40)32(41)39-48(44,45)23(22)2;1-22-15-28(37-4)18-34(3,41)29-11-8-26(29)19-39-20-35(14-6-7-24-16-27(36)10-12-30(24)35)21-43-32-13-9-25(17-31(32)39)33(40)38-44(5,42)23(22)2;2*1-21-14-27(36-4)17-33(3,40)28-10-7-25(28)18-38-19-34(13-5-6-23-15-26(35)9-11-29(23)34)20-43-31-12-8-24(16-30(31)38)32(39)37-44(41,42)22(21)2/h6,11-12,14-15,17-19,23-24,27,30,43H,5,7-10,13,16,20-22H2,1-4H3,(H,40,42,45);5,10-11,13-14,16-18,22-23,26,29,42H,6-9,12,15,19-21H2,1-4H3,(H,39,41);9-10,12-13,16-17,22-23,26,28-29,37,41H,5-8,11,14-15,18-21H2,1-4H3,(H,38,40,42);2*8-9,11-12,15-16,21-22,25,27-28,36,40H,5-7,10,13-14,17-20H2,1-4H3,(H,37,39)/b17-6+;16-5+;;;/t23-,24+,27-,30+,34-,35+,48?;22-,23+,26-,29+,33-,34-;22-,23+,26-,28-,29+,34+,35-,44?;21-,22+,25-,27+,28+,33+,34-;21-,22+,25-,27-,28+,33-,34-/m00000/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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'R,9'R,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one?

(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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'R,9'R,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one has a molecular weight of 3379.36 g/mol, XLogP of 29.43, 7 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-[dimethylphosphoryl(difluoro)methyl]-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'R,9'R,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-9'-(methylamino)-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-16(25),17,19(24)-triene]-15'-one is sourced from PubChem (CID 160641383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).