S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[(2S)-2-[[(2S)-4-amino-2-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]amino]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

C151H213I2N17O56S6 — CID 158546485

About S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[(2S)-2-[[(2S)-4-amino-2-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]amino]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[(2S)-2-[[(2S)-4-amino-2-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]amino]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (PubChem CID 158546485) has the molecular formula C151H213I2N17O56S6 and a molecular weight of 3608.64 g/mol. Its IUPAC name is S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[(2S)-2-[[(2S)-4-amino-2-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]amino]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

Molecular Properties

• Compound Name: S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[(2S)-2-[[(2S)-4-amino-2-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]amino]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
• PubChem CID: 158546485
• Molecular Formula: C151H213I2N17O56S6
• Molecular Weight: 3608.64 g/mol
• Exact Mass: 3606.08
• IUPAC Name: S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[(2S)-2-[[(2S)-4-amino-2-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]amino]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
• SMILES: CCN(C(C)=O)C1COC(OC2C(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSC(C)(C)CC(=O)NCCNC(=O)[C@H](C)CC(=O)[C@H](CC(N)=O)NC(=O)CCCC(=O)NC)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC.CCN(C(C)=O)C1COC(OC2C(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSC(C)(C)CC(=O)NNC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CCCC(=O)NC)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC
• InChI: InChI=1S/C77H109IN8O28S3.C74H104IN9O28S3/c1-16-86(42(7)87)45-36-107-55(33-50(45)102-11)112-68-63(96)60(85-114-56-32-47(89)70(41(6)108-56)116-72(99)57-38(3)59(78)66(69(105-14)65(57)103-12)113-73-64(97)67(104-13)62(95)40(5)110-73)39(4)109-74(68)111-49-22-19-17-18-20-26-77(101)34-48(90)61(84-75(100)106-15)58(49)43(77)25-29-115-117-76(8,9)35-54(94)81-27-28-82-71(98)37(2)30-46(88)44(31-51(79)91)83-53(93)24-21-23-52(92)80-10;1-16-84(39(7)85)42-33-105-51(30-46(42)100-11)110-64-59(93)56(83-112-52-29-43(86)66(38(6)106-52)114-69(97)53-34(2)55(75)62(65(103-14)61(53)101-12)111-70-60(94)63(102-13)58(92)37(5)108-70)36(4)107-71(64)109-45-22-19-17-18-20-26-74(99)31-44(87)57(80-72(98)104-15)54(45)40(74)25-27-113-115-73(8,9)32-50(91)81-82-67(95)35(3)78-68(96)41(28-47(76)88)79-49(90)24-21-23-48(89)77-10/h17-18,25,37,39-41,44-45,47,49-50,55-56,60,62-64,67-68,70,73-74,85,89,95-97,101H,16,21,23-24,27-36H2,1-15H3,(H2,79,91)(H,80,92)(H,81,94)(H,82,98)(H,83,93)(H,84,100);17-18,25,35-38,41-43,45-46,51-52,56,58-60,63-64,66,70-71,83,86,92-94,99H,16,21,23-24,27-33H2,1-15H3,(H2,76,88)(H,77,89)(H,78,96)(H,79,90)(H,80,98)(H,81,91)(H,82,95)/b18-17-,43-25+;18-17-,40-25+/t37-,39?,40?,41?,44+,45?,47?,49+,50?,55?,56?,60?,62?,63?,64?,67?,68?,70?,73?,74?,77+;35-,36?,37?,38?,41-,42?,43?,45-,46?,51?,52?,56?,58?,59?,60?,63?,64?,66?,70?,71?,74-/m10/s1
• InChIKey: HPEFJMAUJPMNKV-RFSRICLTSA-N
• XLogP: 1.73
• TPSA: 998.59 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 64
• Rotatable Bonds: 72
• Heavy Atoms: 232
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3608.64
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	64

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[(2S)-2-[[(2S)-4-amino-2-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]amino]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The IUPAC name of S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[(2S)-2-[[(2S)-4-amino-2-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]amino]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (CID 158546485) is S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[(2S)-2-[[(2S)-4-amino-2-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]amino]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

What is the SMILES notation for S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[(2S)-2-[[(2S)-4-amino-2-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]amino]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The canonical SMILES for S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[(2S)-2-[[(2S)-4-amino-2-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]amino]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is CCN(C(C)=O)C1COC(OC2C(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSC(C)(C)CC(=O)NCCNC(=O)[C@H](C)CC(=O)[C@H](CC(N)=O)NC(=O)CCCC(=O)NC)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC.CCN(C(C)=O)C1COC(OC2C(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSC(C)(C)CC(=O)NNC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CCCC(=O)NC)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC.

What is the InChIKey of S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[(2S)-2-[[(2S)-4-amino-2-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]amino]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The InChIKey is HPEFJMAUJPMNKV-RFSRICLTSA-N. The full InChI is InChI=1S/C77H109IN8O28S3.C74H104IN9O28S3/c1-16-86(42(7)87)45-36-107-55(33-50(45)102-11)112-68-63(96)60(85-114-56-32-47(89)70(41(6)108-56)116-72(99)57-38(3)59(78)66(69(105-14)65(57)103-12)113-73-64(97)67(104-13)62(95)40(5)110-73)39(4)109-74(68)111-49-22-19-17-18-20-26-77(101)34-48(90)61(84-75(100)106-15)58(49)43(77)25-29-115-117-76(8,9)35-54(94)81-27-28-82-71(98)37(2)30-46(88)44(31-51(79)91)83-53(93)24-21-23-52(92)80-10;1-16-84(39(7)85)42-33-105-51(30-46(42)100-11)110-64-59(93)56(83-112-52-29-43(86)66(38(6)106-52)114-69(97)53-34(2)55(75)62(65(103-14)61(53)101-12)111-70-60(94)63(102-13)58(92)37(5)108-70)36(4)107-71(64)109-45-22-19-17-18-20-26-74(99)31-44(87)57(80-72(98)104-15)54(45)40(74)25-27-113-115-73(8,9)32-50(91)81-82-67(95)35(3)78-68(96)41(28-47(76)88)79-49(90)24-21-23-48(89)77-10/h17-18,25,37,39-41,44-45,47,49-50,55-56,60,62-64,67-68,70,73-74,85,89,95-97,101H,16,21,23-24,27-36H2,1-15H3,(H2,79,91)(H,80,92)(H,81,94)(H,82,98)(H,83,93)(H,84,100);17-18,25,35-38,41-43,45-46,51-52,56,58-60,63-64,66,70-71,83,86,92-94,99H,16,21,23-24,27-33H2,1-15H3,(H2,76,88)(H,77,89)(H,78,96)(H,79,90)(H,80,98)(H,81,91)(H,82,95)/b18-17-,43-25+;18-17-,40-25+/t37-,39?,40?,41?,44+,45?,47?,49+,50?,55?,56?,60?,62?,63?,64?,67?,68?,70?,73?,74?,77+;35-,36?,37?,38?,41-,42?,43?,45-,46?,51?,52?,56?,58?,59?,60?,63?,64?,66?,70?,71?,74-/m10/s1.

What are the key properties of S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[(2S)-2-[[(2S)-4-amino-2-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]amino]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[(2S)-2-[[(2S)-4-amino-2-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]amino]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate has a molecular weight of 3608.64 g/mol, XLogP of 1.73, 72 rotatable bonds, 25 hydrogen bond donors, and 64 hydrogen bond acceptors.

Where does this data come from?

All data for S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[(2S)-2-[[(2S)-4-amino-2-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[2-[[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]amino]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is sourced from PubChem (CID 158546485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).