disodium;benzenethiol;tert-butyl N-[(3R,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;tert-butyl N-[(3S,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;(1R,10S,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10R,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;bis(methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate);oxido formate;dihydrochloride

C136H142Cl2F12N14Na2O42S4 — CID 161305411

About disodium;benzenethiol;tert-butyl N-[(3R,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;tert-butyl N-[(3S,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;(1R,10S,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10R,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;bis(methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate);oxido formate;dihydrochloride

disodium;benzenethiol;tert-butyl N-[(3R,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;tert-butyl N-[(3S,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;(1R,10S,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10R,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;bis(methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate);oxido formate;dihydrochloride (PubChem CID 161305411) has the molecular formula C136H142Cl2F12N14Na2O42S4 and a molecular weight of 3117.82 g/mol. Its IUPAC name is disodium;benzenethiol;tert-butyl N-[(3R,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;tert-butyl N-[(3S,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;(1R,10S,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10R,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;bis(methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate);oxido formate;dihydrochloride.

Molecular Properties

• Compound Name: disodium;benzenethiol;tert-butyl N-[(3R,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;tert-butyl N-[(3S,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;(1R,10S,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10R,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;bis(methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate);oxido formate;dihydrochloride
• PubChem CID: 161305411
• Molecular Formula: C136H142Cl2F12N14Na2O42S4
• Molecular Weight: 3117.82 g/mol
• Exact Mass: 3114.73
• IUPAC Name: disodium;benzenethiol;tert-butyl N-[(3R,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;tert-butyl N-[(3S,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;(1R,10S,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10R,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;bis(methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate);oxido formate;dihydrochloride
• SMILES: COC(=O)c1occ(C(=O)NCc2c(F)cc(F)cc2F)c(=O)c1OCc1ccccc1.COC(=O)c1occ(C(=O)NCc2c(F)cc(F)cc2F)c(=O)c1OCc1ccccc1.C[C@@H]1CO[C@H](C)[C@H](NC(=O)OC(C)(C)C)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-].C[C@@H]1CO[C@H](C)[C@H]2CN1C(=O)c1c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn12.C[C@H]1OC[C@H](C)N(S(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@H]1NC(=O)OC(C)(C)C.C[C@H]1OC[C@H](C)N2C[C@H]1n1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(O)c1C2=O.Cl.Cl.O=CO[O-].O=CO[O-].Sc1ccccc1.Sc1ccccc1.[Na+].[Na+]
• InChI: InChI=1S/2C22H16F3NO6.2C21H20F3N3O5.2C18H27N3O7S.2C6H6S.2CH2O3.2ClH.2Na/c2*1-30-22(29)20-19(31-10-12-5-3-2-4-6-12)18(27)15(11-32-20)21(28)26-9-14-16(24)7-13(23)8-17(14)25;2*1-9-8-32-10(2)16-7-26(9)21(31)17-19(29)18(28)13(6-27(16)17)20(30)25-5-12-14(23)3-11(22)4-15(12)24;2*1-12-11-27-13(2)14(19-17(22)28-18(3,4)5)10-20(12)29(25,26)16-9-7-6-8-15(16)21(23)24;2*7-6-4-2-1-3-5-6;2*2-1-4-3;;;;/h2*2-8,11H,9-10H2,1H3,(H,26,28);2*3-4,6,9-10,16,29H,5,7-8H2,1-2H3,(H,25,30);2*6-9,12-14H,10-11H2,1-5H3,(H,19,22);2*1-5,7H;2*1,3H;2*1H;;/q;;;;;;;;;;;;2*+1/p-2/t;;9-,10+,16+;9-,10-,16-;12-,13+,14+;12-,13-,14-;;;;;;;;/m..0101......../s1
• InChIKey: GHPNDHYCRQVLSS-NULPGJMWSA-L
• XLogP: 10.36
• TPSA: 746.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 46
• Rotatable Bonds: 30
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3117.82
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;benzenethiol;tert-butyl N-[(3R,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;tert-butyl N-[(3S,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;(1R,10S,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10R,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;bis(methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate);oxido formate;dihydrochloride?

The IUPAC name of disodium;benzenethiol;tert-butyl N-[(3R,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;tert-butyl N-[(3S,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;(1R,10S,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10R,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;bis(methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate);oxido formate;dihydrochloride (CID 161305411) is disodium;benzenethiol;tert-butyl N-[(3R,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;tert-butyl N-[(3S,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;(1R,10S,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10R,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;bis(methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate);oxido formate;dihydrochloride.

What is the SMILES notation for disodium;benzenethiol;tert-butyl N-[(3R,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;tert-butyl N-[(3S,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;(1R,10S,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10R,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;bis(methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate);oxido formate;dihydrochloride?

The canonical SMILES for disodium;benzenethiol;tert-butyl N-[(3R,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;tert-butyl N-[(3S,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;(1R,10S,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10R,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;bis(methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate);oxido formate;dihydrochloride is COC(=O)c1occ(C(=O)NCc2c(F)cc(F)cc2F)c(=O)c1OCc1ccccc1.COC(=O)c1occ(C(=O)NCc2c(F)cc(F)cc2F)c(=O)c1OCc1ccccc1.C[C@@H]1CO[C@H](C)[C@H](NC(=O)OC(C)(C)C)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-].C[C@@H]1CO[C@H](C)[C@H]2CN1C(=O)c1c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn12.C[C@H]1OC[C@H](C)N(S(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@H]1NC(=O)OC(C)(C)C.C[C@H]1OC[C@H](C)N2C[C@H]1n1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(O)c1C2=O.Cl.Cl.O=CO[O-].O=CO[O-].Sc1ccccc1.Sc1ccccc1.[Na+].[Na+].

What is the InChIKey of disodium;benzenethiol;tert-butyl N-[(3R,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;tert-butyl N-[(3S,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;(1R,10S,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10R,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;bis(methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate);oxido formate;dihydrochloride?

The InChIKey is GHPNDHYCRQVLSS-NULPGJMWSA-L. The full InChI is InChI=1S/2C22H16F3NO6.2C21H20F3N3O5.2C18H27N3O7S.2C6H6S.2CH2O3.2ClH.2Na/c2*1-30-22(29)20-19(31-10-12-5-3-2-4-6-12)18(27)15(11-32-20)21(28)26-9-14-16(24)7-13(23)8-17(14)25;2*1-9-8-32-10(2)16-7-26(9)21(31)17-19(29)18(28)13(6-27(16)17)20(30)25-5-12-14(23)3-11(22)4-15(12)24;2*1-12-11-27-13(2)14(19-17(22)28-18(3,4)5)10-20(12)29(25,26)16-9-7-6-8-15(16)21(23)24;2*7-6-4-2-1-3-5-6;2*2-1-4-3;;;;/h2*2-8,11H,9-10H2,1H3,(H,26,28);2*3-4,6,9-10,16,29H,5,7-8H2,1-2H3,(H,25,30);2*6-9,12-14H,10-11H2,1-5H3,(H,19,22);2*1-5,7H;2*1,3H;2*1H;;/q;;;;;;;;;;;;2*+1/p-2/t;;9-,10+,16+;9-,10-,16-;12-,13+,14+;12-,13-,14-;;;;;;;;/m..0101......../s1.

What are the key properties of disodium;benzenethiol;tert-butyl N-[(3R,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;tert-butyl N-[(3S,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;(1R,10S,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10R,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;bis(methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate);oxido formate;dihydrochloride?

disodium;benzenethiol;tert-butyl N-[(3R,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;tert-butyl N-[(3S,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;(1R,10S,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10R,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;bis(methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate);oxido formate;dihydrochloride has a molecular weight of 3117.82 g/mol, XLogP of 10.36, 30 rotatable bonds, 10 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;benzenethiol;tert-butyl N-[(3R,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;tert-butyl N-[(3S,6R,7R)-3,7-dimethyl-4-(2-nitrophenyl)sulfonyl-1,4-oxazepan-6-yl]carbamate;(1R,10S,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10R,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;bis(methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate);oxido formate;dihydrochloride is sourced from PubChem (CID 161305411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).