[(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate;3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid;bis(tert-butyl (8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate);tert-butyl (8S)-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate;dibenzyl [(8S)-6-(3-carbonochloridoylbicyclo[1.1.1]pentane-1-carbonyl)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] phosphate;dibenzyl [(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] phosphate;3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate

C227H228Cl11N9O43P4S9 — CID 161366818

IUPAC[(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate;3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid;bis(tert-butyl (8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate);tert-butyl (8S)-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate;dibenzyl [(8S)-6-(3-carbonochloridoylbicyclo[1.1.1]pentane-1-carbonyl)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] phosphate;dibenzyl [(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] phosphate;3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate
SMILESCC(=O)Oc1cc2c(c3c(C)csc13)[C@H](CCl)CN2.CC(=O)Oc1cc2c(c3c(C)csc13)[C@H](CCl)CN2C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(OCc3ccccc3)OCc3ccccc3)c3scc(C)c43)(C1)C2.COC(=O)C12CC(C(=O)Cl)(C1)C2.COC(=O)C12CC(C(=O)O)(C1)C2.Cc1csc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)OC(C)(C)C.Cc1csc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)OC(C)(C)C.Cc1csc2c(OCc3ccccc3)cc3c(c12)[C@H](CCl)CN3C(=O)OC(C)(C)C.Cc1csc2c(OP(=O)(OCc3ccccc3)OCc3ccccc3)cc3c(c12)[C@H](CCl)CN3.Cc1csc2c(OP(=O)(OCc3ccccc3)OCc3ccccc3)cc3c(c12)[C@H](CCl)CN3C(=O)C12CC(C(=O)Cl)(C1)C2.Cc1csc2c(OP(=O)(OCc3ccccc3)OCc3ccccc3)cc3c(c12)[C@H](CCl)CN3C(=O)C12CC(C(=O)O)(C1)C2
InChIInChI=1S/C47H43Cl2N2O8PS2.C33H30Cl2NO6PS.C33H31ClNO7PS.C26H25ClNO4PS.C24H26ClNO3S.2C17H20ClNO3S.C14H14ClNO2S.C8H9ClO3.C8H10O4/c1-27-22-61-42-36(58-29(3)52)14-34-40(38(27)42)32(16-48)18-50(34)44(53)46-24-47(25-46,26-46)45(54)51-19-33(17-49)41-35(51)15-37(43-39(41)28(2)23-62-43)59-60(55,56-20-30-10-6-4-7-11-30)57-21-31-12-8-5-9-13-31;1-21-17-44-29-26(42-43(39,40-15-22-8-4-2-5-9-22)41-16-23-10-6-3-7-11-23)12-25-28(27(21)29)24(13-34)14-36(25)31(38)33-18-32(19-33,20-33)30(35)37;1-21-17-44-29-26(42-43(39,40-15-22-8-4-2-5-9-22)41-16-23-10-6-3-7-11-23)12-25-28(27(21)29)24(13-34)14-35(25)30(36)32-18-33(19-32,20-32)31(37)38;1-18-17-34-26-23(12-22-25(24(18)26)21(13-27)14-28-22)32-33(29,30-15-19-8-4-2-5-9-19)31-16-20-10-6-3-7-11-20;1-15-14-30-22-19(28-13-16-8-6-5-7-9-16)10-18-21(20(15)22)17(11-25)12-26(18)23(27)29-24(2,3)4;2*1-9-8-23-15-12(20)5-11-14(13(9)15)10(6-18)7-19(11)16(21)22-17(2,3)4;1-7-6-19-14-11(18-8(2)17)3-10-13(12(7)14)9(4-15)5-16-10;2*1-12-6(11)8-2-7(3-8,4-8)5(9)10/h4-15,22-23,32-33H,16-21,24-26H2,1-3H3;2-12,17,24H,13-16,18-20H2,1H3;2-12,17,24H,13-16,18-20H2,1H3,(H,37,38);2-12,17,21,28H,13-16H2,1H3;5-10,14,17H,11-13H2,1-4H3;2*5,8,10,20H,6-7H2,1-4H3;3,6,9,16H,4-5H2,1-2H3;2-4H2,1H3;2-4H2,1H3,(H,9,10)/t32-,33-,46?,47?;2*24-,32?,33?;21-;17-;2*10-;9-;;/m11111111../s1
InChIKeyVPXRIHAIFDZOCV-IZUXUUHASA-N
MW4572.82 g/mol
LogP58.70
Rot. Bonds56

About [(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate;3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid;bis(tert-butyl (8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate);tert-butyl (8S)-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate;dibenzyl [(8S)-6-(3-carbonochloridoylbicyclo[1.1.1]pentane-1-carbonyl)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] phosphate;dibenzyl [(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] phosphate;3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate

[(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate;3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid;bis(tert-butyl (8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate);tert-butyl (8S)-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate;dibenzyl [(8S)-6-(3-carbonochloridoylbicyclo[1.1.1]pentane-1-carbonyl)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] phosphate;dibenzyl [(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] phosphate;3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 161366818) has the molecular formula C227H228Cl11N9O43P4S9 and a molecular weight of 4572.82 g/mol. Its IUPAC name is [(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate;3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid;bis(tert-butyl (8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate);tert-butyl (8S)-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate;dibenzyl [(8S)-6-(3-carbonochloridoylbicyclo[1.1.1]pentane-1-carbonyl)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] phosphate;dibenzyl [(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] phosphate;3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Name[(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate;3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid;bis(tert-butyl (8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate);tert-butyl (8S)-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate;dibenzyl [(8S)-6-(3-carbonochloridoylbicyclo[1.1.1]pentane-1-carbonyl)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] phosphate;dibenzyl [(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] phosphate;3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate
PubChem CID161366818
Molecular FormulaC227H228Cl11N9O43P4S9
Molecular Weight4572.82 g/mol
Exact Mass4563.89
IUPAC Name[(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate;3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid;bis(tert-butyl (8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate);tert-butyl (8S)-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate;dibenzyl [(8S)-6-(3-carbonochloridoylbicyclo[1.1.1]pentane-1-carbonyl)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] phosphate;dibenzyl [(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] phosphate;3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate
SMILESCC(=O)Oc1cc2c(c3c(C)csc13)[C@H](CCl)CN2.CC(=O)Oc1cc2c(c3c(C)csc13)[C@H](CCl)CN2C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(OCc3ccccc3)OCc3ccccc3)c3scc(C)c43)(C1)C2.COC(=O)C12CC(C(=O)Cl)(C1)C2.COC(=O)C12CC(C(=O)O)(C1)C2.Cc1csc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)OC(C)(C)C.Cc1csc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)OC(C)(C)C.Cc1csc2c(OCc3ccccc3)cc3c(c12)[C@H](CCl)CN3C(=O)OC(C)(C)C.Cc1csc2c(OP(=O)(OCc3ccccc3)OCc3ccccc3)cc3c(c12)[C@H](CCl)CN3.Cc1csc2c(OP(=O)(OCc3ccccc3)OCc3ccccc3)cc3c(c12)[C@H](CCl)CN3C(=O)C12CC(C(=O)Cl)(C1)C2.Cc1csc2c(OP(=O)(OCc3ccccc3)OCc3ccccc3)cc3c(c12)[C@H](CCl)CN3C(=O)C12CC(C(=O)O)(C1)C2
InChIInChI=1S/C47H43Cl2N2O8PS2.C33H30Cl2NO6PS.C33H31ClNO7PS.C26H25ClNO4PS.C24H26ClNO3S.2C17H20ClNO3S.C14H14ClNO2S.C8H9ClO3.C8H10O4/c1-27-22-61-42-36(58-29(3)52)14-34-40(38(27)42)32(16-48)18-50(34)44(53)46-24-47(25-46,26-46)45(54)51-19-33(17-49)41-35(51)15-37(43-39(41)28(2)23-62-43)59-60(55,56-20-30-10-6-4-7-11-30)57-21-31-12-8-5-9-13-31;1-21-17-44-29-26(42-43(39,40-15-22-8-4-2-5-9-22)41-16-23-10-6-3-7-11-23)12-25-28(27(21)29)24(13-34)14-36(25)31(38)33-18-32(19-33,20-33)30(35)37;1-21-17-44-29-26(42-43(39,40-15-22-8-4-2-5-9-22)41-16-23-10-6-3-7-11-23)12-25-28(27(21)29)24(13-34)14-35(25)30(36)32-18-33(19-32,20-32)31(37)38;1-18-17-34-26-23(12-22-25(24(18)26)21(13-27)14-28-22)32-33(29,30-15-19-8-4-2-5-9-19)31-16-20-10-6-3-7-11-20;1-15-14-30-22-19(28-13-16-8-6-5-7-9-16)10-18-21(20(15)22)17(11-25)12-26(18)23(27)29-24(2,3)4;2*1-9-8-23-15-12(20)5-11-14(13(9)15)10(6-18)7-19(11)16(21)22-17(2,3)4;1-7-6-19-14-11(18-8(2)17)3-10-13(12(7)14)9(4-15)5-16-10;2*1-12-6(11)8-2-7(3-8,4-8)5(9)10/h4-15,22-23,32-33H,16-21,24-26H2,1-3H3;2-12,17,24H,13-16,18-20H2,1H3;2-12,17,24H,13-16,18-20H2,1H3,(H,37,38);2-12,17,21,28H,13-16H2,1H3;5-10,14,17H,11-13H2,1-4H3;2*5,8,10,20H,6-7H2,1-4H3;3,6,9,16H,4-5H2,1-2H3;2-4H2,1H3;2-4H2,1H3,(H,9,10)/t32-,33-,46?,47?;2*24-,32?,33?;21-;17-;2*10-;9-;;/m11111111../s1
InChIKeyVPXRIHAIFDZOCV-IZUXUUHASA-N
XLogP58.70
TPSA636.59 Ų
H-Bond Donors6
H-Bond Acceptors52
Rotatable Bonds56
Heavy Atoms303
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004572.82
LogP ≤ 558.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1052

Analyze [(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate;3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid;bis(tert-butyl (8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate);tert-butyl (8S)-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate;dibenzyl [(8S)-6-(3-carbonochloridoylbicyclo[1.1.1]pentane-1-carbonyl)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] phosphate;dibenzyl [(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] phosphate;3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate;3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid;bis(tert-butyl (8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate);tert-butyl (8S)-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate;dibenzyl [(8S)-6-(3-carbonochloridoylbicyclo[1.1.1]pentane-1-carbonyl)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] phosphate;dibenzyl [(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] phosphate;3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of [(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate;3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid;bis(tert-butyl (8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate);tert-butyl (8S)-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate;dibenzyl [(8S)-6-(3-carbonochloridoylbicyclo[1.1.1]pentane-1-carbonyl)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] phosphate;dibenzyl [(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] phosphate;3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate (CID 161366818) is [(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate;3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid;bis(tert-butyl (8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate);tert-butyl (8S)-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate;dibenzyl [(8S)-6-(3-carbonochloridoylbicyclo[1.1.1]pentane-1-carbonyl)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] phosphate;dibenzyl [(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] phosphate;3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for [(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate;3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid;bis(tert-butyl (8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate);tert-butyl (8S)-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate;dibenzyl [(8S)-6-(3-carbonochloridoylbicyclo[1.1.1]pentane-1-carbonyl)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] phosphate;dibenzyl [(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] phosphate;3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for [(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate;3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid;bis(tert-butyl (8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate);tert-butyl (8S)-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate;dibenzyl [(8S)-6-(3-carbonochloridoylbicyclo[1.1.1]pentane-1-carbonyl)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] phosphate;dibenzyl [(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] phosphate;3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate is CC(=O)Oc1cc2c(c3c(C)csc13)[C@H](CCl)CN2.CC(=O)Oc1cc2c(c3c(C)csc13)[C@H](CCl)CN2C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(OCc3ccccc3)OCc3ccccc3)c3scc(C)c43)(C1)C2.COC(=O)C12CC(C(=O)Cl)(C1)C2.COC(=O)C12CC(C(=O)O)(C1)C2.Cc1csc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)OC(C)(C)C.Cc1csc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)OC(C)(C)C.Cc1csc2c(OCc3ccccc3)cc3c(c12)[C@H](CCl)CN3C(=O)OC(C)(C)C.Cc1csc2c(OP(=O)(OCc3ccccc3)OCc3ccccc3)cc3c(c12)[C@H](CCl)CN3.Cc1csc2c(OP(=O)(OCc3ccccc3)OCc3ccccc3)cc3c(c12)[C@H](CCl)CN3C(=O)C12CC(C(=O)Cl)(C1)C2.Cc1csc2c(OP(=O)(OCc3ccccc3)OCc3ccccc3)cc3c(c12)[C@H](CCl)CN3C(=O)C12CC(C(=O)O)(C1)C2.
What is the InChIKey of [(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate;3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid;bis(tert-butyl (8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate);tert-butyl (8S)-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate;dibenzyl [(8S)-6-(3-carbonochloridoylbicyclo[1.1.1]pentane-1-carbonyl)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] phosphate;dibenzyl [(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] phosphate;3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is VPXRIHAIFDZOCV-IZUXUUHASA-N. The full InChI is InChI=1S/C47H43Cl2N2O8PS2.C33H30Cl2NO6PS.C33H31ClNO7PS.C26H25ClNO4PS.C24H26ClNO3S.2C17H20ClNO3S.C14H14ClNO2S.C8H9ClO3.C8H10O4/c1-27-22-61-42-36(58-29(3)52)14-34-40(38(27)42)32(16-48)18-50(34)44(53)46-24-47(25-46,26-46)45(54)51-19-33(17-49)41-35(51)15-37(43-39(41)28(2)23-62-43)59-60(55,56-20-30-10-6-4-7-11-30)57-21-31-12-8-5-9-13-31;1-21-17-44-29-26(42-43(39,40-15-22-8-4-2-5-9-22)41-16-23-10-6-3-7-11-23)12-25-28(27(21)29)24(13-34)14-36(25)31(38)33-18-32(19-33,20-33)30(35)37;1-21-17-44-29-26(42-43(39,40-15-22-8-4-2-5-9-22)41-16-23-10-6-3-7-11-23)12-25-28(27(21)29)24(13-34)14-35(25)30(36)32-18-33(19-32,20-32)31(37)38;1-18-17-34-26-23(12-22-25(24(18)26)21(13-27)14-28-22)32-33(29,30-15-19-8-4-2-5-9-19)31-16-20-10-6-3-7-11-20;1-15-14-30-22-19(28-13-16-8-6-5-7-9-16)10-18-21(20(15)22)17(11-25)12-26(18)23(27)29-24(2,3)4;2*1-9-8-23-15-12(20)5-11-14(13(9)15)10(6-18)7-19(11)16(21)22-17(2,3)4;1-7-6-19-14-11(18-8(2)17)3-10-13(12(7)14)9(4-15)5-16-10;2*1-12-6(11)8-2-7(3-8,4-8)5(9)10/h4-15,22-23,32-33H,16-21,24-26H2,1-3H3;2-12,17,24H,13-16,18-20H2,1H3;2-12,17,24H,13-16,18-20H2,1H3,(H,37,38);2-12,17,21,28H,13-16H2,1H3;5-10,14,17H,11-13H2,1-4H3;2*5,8,10,20H,6-7H2,1-4H3;3,6,9,16H,4-5H2,1-2H3;2-4H2,1H3;2-4H2,1H3,(H,9,10)/t32-,33-,46?,47?;2*24-,32?,33?;21-;17-;2*10-;9-;;/m11111111../s1.
What are the key properties of [(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate;3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid;bis(tert-butyl (8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate);tert-butyl (8S)-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate;dibenzyl [(8S)-6-(3-carbonochloridoylbicyclo[1.1.1]pentane-1-carbonyl)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] phosphate;dibenzyl [(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] phosphate;3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate?
[(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate;3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid;bis(tert-butyl (8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate);tert-butyl (8S)-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate;dibenzyl [(8S)-6-(3-carbonochloridoylbicyclo[1.1.1]pentane-1-carbonyl)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] phosphate;dibenzyl [(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] phosphate;3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 4572.82 g/mol, XLogP of 58.70, 56 rotatable bonds, 6 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate;3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid;bis(tert-butyl (8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate);tert-butyl (8S)-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate;dibenzyl [(8S)-6-(3-carbonochloridoylbicyclo[1.1.1]pentane-1-carbonyl)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] phosphate;dibenzyl [(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] phosphate;3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 161366818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).