N-[6-[1-[methyl-[2-[methyl-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]carbonylamino]ethyl]carbamoyl]oxypropan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-methyl-N-[2-[methyl-[2-[[5-(methylideneamino)pyridin-1-ium-2-yl]disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate;N-[6-[1-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]propan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;hydroxide

C133H154N14O47S6 — CID 158845172

About N-[6-[1-[methyl-[2-[methyl-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]carbonylamino]ethyl]carbamoyl]oxypropan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-methyl-N-[2-[methyl-[2-[[5-(methylideneamino)pyridin-1-ium-2-yl]disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate;N-[6-[1-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]propan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;hydroxide

N-[6-[1-[methyl-[2-[methyl-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]carbonylamino]ethyl]carbamoyl]oxypropan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-methyl-N-[2-[methyl-[2-[[5-(methylideneamino)pyridin-1-ium-2-yl]disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate;N-[6-[1-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]propan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;hydroxide (PubChem CID 158845172) has the molecular formula C133H154N14O47S6 and a molecular weight of 2893.15 g/mol. Its IUPAC name is N-[6-[1-[methyl-[2-[methyl-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]carbonylamino]ethyl]carbamoyl]oxypropan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-methyl-N-[2-[methyl-[2-[[5-(methylideneamino)pyridin-1-ium-2-yl]disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate;N-[6-[1-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]propan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;hydroxide.

Molecular Properties

• Compound Name: N-[6-[1-[methyl-[2-[methyl-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]carbonylamino]ethyl]carbamoyl]oxypropan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-methyl-N-[2-[methyl-[2-[[5-(methylideneamino)pyridin-1-ium-2-yl]disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate;N-[6-[1-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]propan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;hydroxide
• PubChem CID: 158845172
• Molecular Formula: C133H154N14O47S6
• Molecular Weight: 2893.15 g/mol
• Exact Mass: 2890.84
• IUPAC Name: N-[6-[1-[methyl-[2-[methyl-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]carbonylamino]ethyl]carbamoyl]oxypropan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-methyl-N-[2-[methyl-[2-[[5-(methylideneamino)pyridin-1-ium-2-yl]disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate;N-[6-[1-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]propan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;hydroxide
• SMILES: C=Nc1ccc(SSCCOC(=O)N(C)CCN(C)C(=O)OCC(=O)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H]5[C@H](O[C@@H]6[C@@H](OC)OCCN65)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)[nH+]c1.C=[N+]([O-])c1ccc(SSC(C)CNC(=O)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H]5[C@H](O[C@@H]6[C@@H](OC)OCCN65)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)nc1.C=[N+]([O-])c1ccc(SSC(C)COC(=O)N(C)CCN(C)C(=O)OCC(=O)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H]5[C@H](O[C@@H]6[C@@H](OC)OCCN65)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)nc1.[OH-]
• InChI: InChI=1S/C47H55N5O17S2.C46H53N5O16S2.C40H44N4O13S2.H2O/c1-23(70-71-32-12-11-25(20-48-32)51(5)61)21-65-45(58)49(3)13-14-50(4)46(59)66-22-31(53)47(60)18-27-35(41(57)37-36(39(27)55)38(54)26-9-8-10-29(62-6)34(26)40(37)56)30(19-47)68-33-17-28-42(24(2)67-33)69-43-44(63-7)64-16-15-52(28)43;1-23-41-27(51-14-15-62-43(61-6)42(51)67-41)18-32(65-23)66-29-20-46(59,19-26-34(29)40(56)36-35(38(26)54)37(53)25-8-7-9-28(60-5)33(25)39(36)55)30(52)22-64-45(58)50(4)13-12-49(3)44(57)63-16-17-68-69-31-11-10-24(47-2)21-48-31;1-18(58-59-26-10-9-20(17-41-26)43(3)51)16-42-39(49)40(50)14-22-29(35(48)31-30(33(22)46)32(45)21-7-6-8-24(52-4)28(21)34(31)47)25(15-40)56-27-13-23-36(19(2)55-27)57-37-38(53-5)54-12-11-44(23)37;/h8-12,20,23-24,28,30,33,42-44,55,57,60H,5,13-19,21-22H2,1-4,6-7H3;7-11,21,23,27,29,32,41-43,54,56,59H,2,12-20,22H2,1,3-6H3;6-10,17-19,23,25,27,36-38,46,48,50H,3,11-16H2,1-2,4-5H3,(H,42,49);1H2/t23?,24-,28-,30-,33-,42+,43+,44-,47-;23-,27-,29-,32-,41+,42+,43-,46-;18?,19-,23-,25-,27-,36+,37+,38-,40-;/m000./s1
• InChIKey: OVZHCFOLWVLPBB-MPDGJJIQSA-N
• XLogP: 10.52
• TPSA: 776.17 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 59
• Rotatable Bonds: 43
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2893.15
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	59

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-[methyl-[2-[methyl-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]carbonylamino]ethyl]carbamoyl]oxypropan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-methyl-N-[2-[methyl-[2-[[5-(methylideneamino)pyridin-1-ium-2-yl]disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate;N-[6-[1-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]propan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;hydroxide?

The IUPAC name of N-[6-[1-[methyl-[2-[methyl-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]carbonylamino]ethyl]carbamoyl]oxypropan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-methyl-N-[2-[methyl-[2-[[5-(methylideneamino)pyridin-1-ium-2-yl]disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate;N-[6-[1-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]propan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;hydroxide (CID 158845172) is N-[6-[1-[methyl-[2-[methyl-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]carbonylamino]ethyl]carbamoyl]oxypropan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-methyl-N-[2-[methyl-[2-[[5-(methylideneamino)pyridin-1-ium-2-yl]disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate;N-[6-[1-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]propan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;hydroxide.

What is the SMILES notation for N-[6-[1-[methyl-[2-[methyl-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]carbonylamino]ethyl]carbamoyl]oxypropan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-methyl-N-[2-[methyl-[2-[[5-(methylideneamino)pyridin-1-ium-2-yl]disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate;N-[6-[1-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]propan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;hydroxide?

The canonical SMILES for N-[6-[1-[methyl-[2-[methyl-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]carbonylamino]ethyl]carbamoyl]oxypropan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-methyl-N-[2-[methyl-[2-[[5-(methylideneamino)pyridin-1-ium-2-yl]disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate;N-[6-[1-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]propan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;hydroxide is C=Nc1ccc(SSCCOC(=O)N(C)CCN(C)C(=O)OCC(=O)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H]5[C@H](O[C@@H]6[C@@H](OC)OCCN65)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)[nH+]c1.C=[N+]([O-])c1ccc(SSC(C)CNC(=O)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H]5[C@H](O[C@@H]6[C@@H](OC)OCCN65)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)nc1.C=[N+]([O-])c1ccc(SSC(C)COC(=O)N(C)CCN(C)C(=O)OCC(=O)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H]5[C@H](O[C@@H]6[C@@H](OC)OCCN65)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)nc1.[OH-].

What is the InChIKey of N-[6-[1-[methyl-[2-[methyl-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]carbonylamino]ethyl]carbamoyl]oxypropan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-methyl-N-[2-[methyl-[2-[[5-(methylideneamino)pyridin-1-ium-2-yl]disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate;N-[6-[1-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]propan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;hydroxide?

The InChIKey is OVZHCFOLWVLPBB-MPDGJJIQSA-N. The full InChI is InChI=1S/C47H55N5O17S2.C46H53N5O16S2.C40H44N4O13S2.H2O/c1-23(70-71-32-12-11-25(20-48-32)51(5)61)21-65-45(58)49(3)13-14-50(4)46(59)66-22-31(53)47(60)18-27-35(41(57)37-36(39(27)55)38(54)26-9-8-10-29(62-6)34(26)40(37)56)30(19-47)68-33-17-28-42(24(2)67-33)69-43-44(63-7)64-16-15-52(28)43;1-23-41-27(51-14-15-62-43(61-6)42(51)67-41)18-32(65-23)66-29-20-46(59,19-26-34(29)40(56)36-35(38(26)54)37(53)25-8-7-9-28(60-5)33(25)39(36)55)30(52)22-64-45(58)50(4)13-12-49(3)44(57)63-16-17-68-69-31-11-10-24(47-2)21-48-31;1-18(58-59-26-10-9-20(17-41-26)43(3)51)16-42-39(49)40(50)14-22-29(35(48)31-30(33(22)46)32(45)21-7-6-8-24(52-4)28(21)34(31)47)25(15-40)56-27-13-23-36(19(2)55-27)57-37-38(53-5)54-12-11-44(23)37;/h8-12,20,23-24,28,30,33,42-44,55,57,60H,5,13-19,21-22H2,1-4,6-7H3;7-11,21,23,27,29,32,41-43,54,56,59H,2,12-20,22H2,1,3-6H3;6-10,17-19,23,25,27,36-38,46,48,50H,3,11-16H2,1-2,4-5H3,(H,42,49);1H2/t23?,24-,28-,30-,33-,42+,43+,44-,47-;23-,27-,29-,32-,41+,42+,43-,46-;18?,19-,23-,25-,27-,36+,37+,38-,40-;/m000./s1.

What are the key properties of N-[6-[1-[methyl-[2-[methyl-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]carbonylamino]ethyl]carbamoyl]oxypropan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-methyl-N-[2-[methyl-[2-[[5-(methylideneamino)pyridin-1-ium-2-yl]disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate;N-[6-[1-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]propan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;hydroxide?

N-[6-[1-[methyl-[2-[methyl-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]carbonylamino]ethyl]carbamoyl]oxypropan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-methyl-N-[2-[methyl-[2-[[5-(methylideneamino)pyridin-1-ium-2-yl]disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate;N-[6-[1-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]propan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;hydroxide has a molecular weight of 2893.15 g/mol, XLogP of 10.52, 43 rotatable bonds, 10 hydrogen bond donors, and 59 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[1-[methyl-[2-[methyl-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]carbonylamino]ethyl]carbamoyl]oxypropan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-methyl-N-[2-[methyl-[2-[[5-(methylideneamino)pyridin-1-ium-2-yl]disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate;N-[6-[1-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]propan-2-yldisulfanyl]-3-pyridinyl]methanimine oxide;hydroxide is sourced from PubChem (CID 158845172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).