ethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate;ethyl N-[(1S,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-(hydroxymethyl)-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophen-6-yl]carbamate;ethyl N-[(3S,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-(hydroxymethyl)-1-methyl-2,2-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-naphtho[3,2-c][1,2]thiazol-7-yl]carbamate;ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-oxo-1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]isoindol-6-yl]carbamate

C113H135F4N11O17S3 — CID 161493016

IUPACethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate;ethyl N-[(1S,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-(hydroxymethyl)-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophen-6-yl]carbamate;ethyl N-[(3S,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-(hydroxymethyl)-1-methyl-2,2-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-naphtho[3,2-c][1,2]thiazol-7-yl]carbamate;ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-oxo-1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]isoindol-6-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]1[C@@H](CNS1(=O)=O)[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1.CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]1[C@H]([C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)[C@@H](CO)S(=O)(=O)N1C.CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)NC[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1.CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1CS(=O)(=O)[C@H](CO)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C29H36FN3O5S.C29H35FN2O5S.C28H32FN3O3.C27H32FN3O4S/c1-3-38-29(35)32-23-10-11-24-20(14-23)15-26-28(27(17-34)39(36,37)33(26)2)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18;1-2-37-29(34)32-24-9-10-25-20(14-24)12-21-17-38(35,36)27(16-33)28(21)26(25)11-8-23-7-6-19(15-31-23)18-4-3-5-22(30)13-18;1-2-35-28(34)32-22-9-10-23-19(13-22)14-25-26(16-31-27(25)33)24(23)11-8-21-7-6-18(15-30-21)17-4-3-5-20(29)12-17;1-2-35-27(32)31-22-9-10-23-19(13-22)14-26-25(16-30-36(26,33)34)24(23)11-8-21-7-6-18(15-29-21)17-4-3-5-20(28)12-17/h4-9,12-13,16,20,23-28,34H,3,10-11,14-15,17H2,1-2H3,(H,32,35);3-8,11,13,15,20-21,24-28,33H,2,9-10,12,14,16-17H2,1H3,(H,32,34);3-8,11-12,15,19,22-26H,2,9-10,13-14,16H2,1H3,(H,31,33)(H,32,34);3-8,11-12,15,19,22-26,30H,2,9-10,13-14,16H2,1H3,(H,31,32)/b12-9+;3*11-8+/t20-,23+,24+,25-,26+,27+,28-;20-,21+,24-,25-,26+,27-,28-;19-,22+,23+,24-,25+,26-;19-,22+,23+,24-,25-,26+/m0100/s1
InChIKeyWFVLDBIPJHJNNP-CYRQPCRASA-N
MW2091.58 g/mol
LogP17.73
Rot. Bonds22

About ethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate;ethyl N-[(1S,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-(hydroxymethyl)-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophen-6-yl]carbamate;ethyl N-[(3S,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-(hydroxymethyl)-1-methyl-2,2-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-naphtho[3,2-c][1,2]thiazol-7-yl]carbamate;ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-oxo-1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]isoindol-6-yl]carbamate

ethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate;ethyl N-[(1S,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-(hydroxymethyl)-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophen-6-yl]carbamate;ethyl N-[(3S,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-(hydroxymethyl)-1-methyl-2,2-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-naphtho[3,2-c][1,2]thiazol-7-yl]carbamate;ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-oxo-1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]isoindol-6-yl]carbamate (PubChem CID 161493016) has the molecular formula C113H135F4N11O17S3 and a molecular weight of 2091.58 g/mol. Its IUPAC name is ethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate;ethyl N-[(1S,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-(hydroxymethyl)-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophen-6-yl]carbamate;ethyl N-[(3S,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-(hydroxymethyl)-1-methyl-2,2-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-naphtho[3,2-c][1,2]thiazol-7-yl]carbamate;ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-oxo-1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]isoindol-6-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate;ethyl N-[(1S,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-(hydroxymethyl)-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophen-6-yl]carbamate;ethyl N-[(3S,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-(hydroxymethyl)-1-methyl-2,2-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-naphtho[3,2-c][1,2]thiazol-7-yl]carbamate;ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-oxo-1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]isoindol-6-yl]carbamate
PubChem CID161493016
Molecular FormulaC113H135F4N11O17S3
Molecular Weight2091.58 g/mol
Exact Mass2089.91
IUPAC Nameethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate;ethyl N-[(1S,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-(hydroxymethyl)-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophen-6-yl]carbamate;ethyl N-[(3S,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-(hydroxymethyl)-1-methyl-2,2-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-naphtho[3,2-c][1,2]thiazol-7-yl]carbamate;ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-oxo-1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]isoindol-6-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]1[C@@H](CNS1(=O)=O)[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1.CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]1[C@H]([C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)[C@@H](CO)S(=O)(=O)N1C.CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)NC[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1.CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1CS(=O)(=O)[C@H](CO)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C29H36FN3O5S.C29H35FN2O5S.C28H32FN3O3.C27H32FN3O4S/c1-3-38-29(35)32-23-10-11-24-20(14-23)15-26-28(27(17-34)39(36,37)33(26)2)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18;1-2-37-29(34)32-24-9-10-25-20(14-24)12-21-17-38(35,36)27(16-33)28(21)26(25)11-8-23-7-6-19(15-31-23)18-4-3-5-22(30)13-18;1-2-35-28(34)32-22-9-10-23-19(13-22)14-25-26(16-31-27(25)33)24(23)11-8-21-7-6-18(15-30-21)17-4-3-5-20(29)12-17;1-2-35-27(32)31-22-9-10-23-19(13-22)14-26-25(16-30-36(26,33)34)24(23)11-8-21-7-6-18(15-29-21)17-4-3-5-20(28)12-17/h4-9,12-13,16,20,23-28,34H,3,10-11,14-15,17H2,1-2H3,(H,32,35);3-8,11,13,15,20-21,24-28,33H,2,9-10,12,14,16-17H2,1H3,(H,32,34);3-8,11-12,15,19,22-26H,2,9-10,13-14,16H2,1H3,(H,31,33)(H,32,34);3-8,11-12,15,19,22-26,30H,2,9-10,13-14,16H2,1H3,(H,31,32)/b12-9+;3*11-8+/t20-,23+,24+,25-,26+,27+,28-;20-,21+,24-,25-,26+,27-,28-;19-,22+,23+,24-,25+,26-;19-,22+,23+,24-,25-,26+/m0100/s1
InChIKeyWFVLDBIPJHJNNP-CYRQPCRASA-N
XLogP17.73
TPSA392.13 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002091.58
LogP ≤ 517.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze ethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate;ethyl N-[(1S,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-(hydroxymethyl)-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophen-6-yl]carbamate;ethyl N-[(3S,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-(hydroxymethyl)-1-methyl-2,2-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-naphtho[3,2-c][1,2]thiazol-7-yl]carbamate;ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-oxo-1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]isoindol-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate;ethyl N-[(1S,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-(hydroxymethyl)-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophen-6-yl]carbamate;ethyl N-[(3S,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-(hydroxymethyl)-1-methyl-2,2-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-naphtho[3,2-c][1,2]thiazol-7-yl]carbamate;ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-oxo-1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]isoindol-6-yl]carbamate?
The IUPAC name of ethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate;ethyl N-[(1S,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-(hydroxymethyl)-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophen-6-yl]carbamate;ethyl N-[(3S,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-(hydroxymethyl)-1-methyl-2,2-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-naphtho[3,2-c][1,2]thiazol-7-yl]carbamate;ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-oxo-1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]isoindol-6-yl]carbamate (CID 161493016) is ethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate;ethyl N-[(1S,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-(hydroxymethyl)-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophen-6-yl]carbamate;ethyl N-[(3S,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-(hydroxymethyl)-1-methyl-2,2-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-naphtho[3,2-c][1,2]thiazol-7-yl]carbamate;ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-oxo-1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]isoindol-6-yl]carbamate.
What is the SMILES notation for ethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate;ethyl N-[(1S,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-(hydroxymethyl)-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophen-6-yl]carbamate;ethyl N-[(3S,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-(hydroxymethyl)-1-methyl-2,2-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-naphtho[3,2-c][1,2]thiazol-7-yl]carbamate;ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-oxo-1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]isoindol-6-yl]carbamate?
The canonical SMILES for ethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate;ethyl N-[(1S,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-(hydroxymethyl)-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophen-6-yl]carbamate;ethyl N-[(3S,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-(hydroxymethyl)-1-methyl-2,2-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-naphtho[3,2-c][1,2]thiazol-7-yl]carbamate;ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-oxo-1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]isoindol-6-yl]carbamate is CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]1[C@@H](CNS1(=O)=O)[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1.CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]1[C@H]([C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)[C@@H](CO)S(=O)(=O)N1C.CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)NC[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1.CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1CS(=O)(=O)[C@H](CO)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1.
What is the InChIKey of ethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate;ethyl N-[(1S,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-(hydroxymethyl)-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophen-6-yl]carbamate;ethyl N-[(3S,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-(hydroxymethyl)-1-methyl-2,2-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-naphtho[3,2-c][1,2]thiazol-7-yl]carbamate;ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-oxo-1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]isoindol-6-yl]carbamate?
The InChIKey is WFVLDBIPJHJNNP-CYRQPCRASA-N. The full InChI is InChI=1S/C29H36FN3O5S.C29H35FN2O5S.C28H32FN3O3.C27H32FN3O4S/c1-3-38-29(35)32-23-10-11-24-20(14-23)15-26-28(27(17-34)39(36,37)33(26)2)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18;1-2-37-29(34)32-24-9-10-25-20(14-24)12-21-17-38(35,36)27(16-33)28(21)26(25)11-8-23-7-6-19(15-31-23)18-4-3-5-22(30)13-18;1-2-35-28(34)32-22-9-10-23-19(13-22)14-25-26(16-31-27(25)33)24(23)11-8-21-7-6-18(15-30-21)17-4-3-5-20(29)12-17;1-2-35-27(32)31-22-9-10-23-19(13-22)14-26-25(16-30-36(26,33)34)24(23)11-8-21-7-6-18(15-29-21)17-4-3-5-20(28)12-17/h4-9,12-13,16,20,23-28,34H,3,10-11,14-15,17H2,1-2H3,(H,32,35);3-8,11,13,15,20-21,24-28,33H,2,9-10,12,14,16-17H2,1H3,(H,32,34);3-8,11-12,15,19,22-26H,2,9-10,13-14,16H2,1H3,(H,31,33)(H,32,34);3-8,11-12,15,19,22-26,30H,2,9-10,13-14,16H2,1H3,(H,31,32)/b12-9+;3*11-8+/t20-,23+,24+,25-,26+,27+,28-;20-,21+,24-,25-,26+,27-,28-;19-,22+,23+,24-,25+,26-;19-,22+,23+,24-,25-,26+/m0100/s1.
What are the key properties of ethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate;ethyl N-[(1S,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-(hydroxymethyl)-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophen-6-yl]carbamate;ethyl N-[(3S,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-(hydroxymethyl)-1-methyl-2,2-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-naphtho[3,2-c][1,2]thiazol-7-yl]carbamate;ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-oxo-1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]isoindol-6-yl]carbamate?
ethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate;ethyl N-[(1S,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-(hydroxymethyl)-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophen-6-yl]carbamate;ethyl N-[(3S,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-(hydroxymethyl)-1-methyl-2,2-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-naphtho[3,2-c][1,2]thiazol-7-yl]carbamate;ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-oxo-1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]isoindol-6-yl]carbamate has a molecular weight of 2091.58 g/mol, XLogP of 17.73, 22 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate;ethyl N-[(1S,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-(hydroxymethyl)-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophen-6-yl]carbamate;ethyl N-[(3S,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-(hydroxymethyl)-1-methyl-2,2-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-naphtho[3,2-c][1,2]thiazol-7-yl]carbamate;ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-oxo-1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]isoindol-6-yl]carbamate is sourced from PubChem (CID 161493016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).