4-[4-[(E)-N-[[3-[[(2Z)-2-[(2S,5Z,9R)-2-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-[2-[(4-hydrazinyl-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate

C191H250I3N7O65S10 — CID 172960395

About 4-[4-[(E)-N-[[3-[[(2Z)-2-[(2S,5Z,9R)-2-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-[2-[(4-hydrazinyl-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate

4-[4-[(E)-N-[[3-[[(2Z)-2-[(2S,5Z,9R)-2-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-[2-[(4-hydrazinyl-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate (PubChem CID 172960395) has the molecular formula C191H250I3N7O65S10 and a molecular weight of 4385.47 g/mol. Its IUPAC name is 4-[4-[(E)-N-[[3-[[(2Z)-2-[(2S,5Z,9R)-2-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-[2-[(4-hydrazinyl-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate.

Molecular Properties

• Compound Name: 4-[4-[(E)-N-[[3-[[(2Z)-2-[(2S,5Z,9R)-2-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-[2-[(4-hydrazinyl-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate
• PubChem CID: 172960395
• Molecular Formula: C191H250I3N7O65S10
• Molecular Weight: 4385.47 g/mol
• Exact Mass: 4382.08
• IUPAC Name: 4-[4-[(E)-N-[[3-[[(2Z)-2-[(2S,5Z,9R)-2-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-[2-[(4-hydrazinyl-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate
• SMILES: COC(=O)CC1=C2/C(=C/CSSC(C)(C)CC(=O)N/N=C(\C)c3ccc(OCCCC(=O)O)cc3)[C@](O)(C#C/C=C\C#C[C@@H]2OC2OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(C)c4OC)C(C)O3)C(O)C2OC2CC(C)C(CC(C)=O)CO2)CC1=O.COC(=O)CC1=C2/C(=C/CSSC(C)(C)CC(=O)NN)[C@](O)(C#C/C=C\C#C[C@@H]2OC2OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(C)c4OC)C(C)O3)C(O)C2OC2CC(C)C(CC(C)=O)CO2)CC1=O.COC(=O)CC1=C2/C(=C/CSSSC)[C@](O)(C#C/C=C\C#C[C@@H]2OC2OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(C)c4OC)C(C)O3)C(O)C2OC2CC(C)C(CC(C)=O)CO2)CC1=O
• InChI: InChI=1S/C73H94IN3O24S3.C61H82IN3O21S3.C57H74INO20S4/c1-36-29-55(94-35-45(36)30-37(2)78)99-67-62(86)60(77-101-56-32-49(79)68(43(8)95-56)103-69(88)57-38(3)59(74)65(39(4)64(57)91-12)100-70-63(87)66(92-13)61(85)42(7)97-70)41(6)96-71(67)98-51-19-16-14-15-17-26-73(89)33-50(80)47(31-54(84)90-11)58(51)48(73)25-28-102-104-72(9,10)34-52(81)76-75-40(5)44-21-23-46(24-22-44)93-27-18-20-53(82)83;1-28-21-43(79-27-35(28)22-29(2)66)84-55-50(72)48(65-86-44-24-38(67)56(34(7)80-44)88-57(74)45-30(3)47(62)53(31(4)52(45)77-11)85-58-51(73)54(78-12)49(71)33(6)82-58)32(5)81-59(55)83-40-17-15-13-14-16-19-61(75)25-39(68)36(23-42(70)76-10)46(40)37(61)18-20-87-89-60(8,9)26-41(69)64-63;1-26-20-40(72-25-33(26)21-27(2)60)77-52-47(65)45(30(5)74-56(52)76-38-16-14-12-13-15-18-57(68)24-37(62)34(22-39(63)69-8)43(38)35(57)17-19-81-83-80-11)59-79-41-23-36(61)53(32(7)73-41)82-54(67)42-28(3)44(58)50(29(4)49(42)70-9)78-55-48(66)51(71-10)46(64)31(6)75-55/h14-15,21-25,36,41-43,45,49,51,55-56,60-63,66-68,70-71,77,79,85-87,89H,18,20,27-35H2,1-13H3,(H,76,81)(H,82,83);13-14,18,28,32-35,38,40,43-44,48-51,54-56,58-59,65,67,71-73,75H,20-27,63H2,1-12H3,(H,64,69);12-13,17,26,30-33,36,38,40-41,45-48,51-53,55-56,59,61,64-66,68H,19-25H2,1-11H3/b15-14-,48-25-,75-40+;14-13-,37-18-;13-12-,35-17-/t36?,41?,42?,43?,45?,49?,51-,55?,56?,60?,61?,62?,63?,66?,67?,68?,70?,71?,73-;28?,32?,33?,34?,35?,38?,40-,43?,44?,48?,49?,50?,51?,54?,55?,56?,58?,59?,61-;26?,30?,31?,32?,33?,36?,38-,40?,41?,45?,46?,47?,48?,51?,52?,53?,55?,56?,57-/m000/s1
• InChIKey: ADXUVYZOWOTMGS-ZBRVMGLTSA-N
• XLogP: 15.51
• TPSA: 992.08 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 79
• Rotatable Bonds: 74
• Heavy Atoms: 276
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4385.47
LogP ≤ 5	15.51
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	79

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-N-[[3-[[(2Z)-2-[(2S,5Z,9R)-2-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-[2-[(4-hydrazinyl-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?

The IUPAC name of 4-[4-[(E)-N-[[3-[[(2Z)-2-[(2S,5Z,9R)-2-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-[2-[(4-hydrazinyl-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate (CID 172960395) is 4-[4-[(E)-N-[[3-[[(2Z)-2-[(2S,5Z,9R)-2-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-[2-[(4-hydrazinyl-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate.

What is the SMILES notation for 4-[4-[(E)-N-[[3-[[(2Z)-2-[(2S,5Z,9R)-2-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-[2-[(4-hydrazinyl-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?

The canonical SMILES for 4-[4-[(E)-N-[[3-[[(2Z)-2-[(2S,5Z,9R)-2-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-[2-[(4-hydrazinyl-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate is COC(=O)CC1=C2/C(=C/CSSC(C)(C)CC(=O)N/N=C(\C)c3ccc(OCCCC(=O)O)cc3)[C@](O)(C#C/C=C\C#C[C@@H]2OC2OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(C)c4OC)C(C)O3)C(O)C2OC2CC(C)C(CC(C)=O)CO2)CC1=O.COC(=O)CC1=C2/C(=C/CSSC(C)(C)CC(=O)NN)[C@](O)(C#C/C=C\C#C[C@@H]2OC2OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(C)c4OC)C(C)O3)C(O)C2OC2CC(C)C(CC(C)=O)CO2)CC1=O.COC(=O)CC1=C2/C(=C/CSSSC)[C@](O)(C#C/C=C\C#C[C@@H]2OC2OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(C)c4OC)C(C)O3)C(O)C2OC2CC(C)C(CC(C)=O)CO2)CC1=O.

What is the InChIKey of 4-[4-[(E)-N-[[3-[[(2Z)-2-[(2S,5Z,9R)-2-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-[2-[(4-hydrazinyl-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?

The InChIKey is ADXUVYZOWOTMGS-ZBRVMGLTSA-N. The full InChI is InChI=1S/C73H94IN3O24S3.C61H82IN3O21S3.C57H74INO20S4/c1-36-29-55(94-35-45(36)30-37(2)78)99-67-62(86)60(77-101-56-32-49(79)68(43(8)95-56)103-69(88)57-38(3)59(74)65(39(4)64(57)91-12)100-70-63(87)66(92-13)61(85)42(7)97-70)41(6)96-71(67)98-51-19-16-14-15-17-26-73(89)33-50(80)47(31-54(84)90-11)58(51)48(73)25-28-102-104-72(9,10)34-52(81)76-75-40(5)44-21-23-46(24-22-44)93-27-18-20-53(82)83;1-28-21-43(79-27-35(28)22-29(2)66)84-55-50(72)48(65-86-44-24-38(67)56(34(7)80-44)88-57(74)45-30(3)47(62)53(31(4)52(45)77-11)85-58-51(73)54(78-12)49(71)33(6)82-58)32(5)81-59(55)83-40-17-15-13-14-16-19-61(75)25-39(68)36(23-42(70)76-10)46(40)37(61)18-20-87-89-60(8,9)26-41(69)64-63;1-26-20-40(72-25-33(26)21-27(2)60)77-52-47(65)45(30(5)74-56(52)76-38-16-14-12-13-15-18-57(68)24-37(62)34(22-39(63)69-8)43(38)35(57)17-19-81-83-80-11)59-79-41-23-36(61)53(32(7)73-41)82-54(67)42-28(3)44(58)50(29(4)49(42)70-9)78-55-48(66)51(71-10)46(64)31(6)75-55/h14-15,21-25,36,41-43,45,49,51,55-56,60-63,66-68,70-71,77,79,85-87,89H,18,20,27-35H2,1-13H3,(H,76,81)(H,82,83);13-14,18,28,32-35,38,40,43-44,48-51,54-56,58-59,65,67,71-73,75H,20-27,63H2,1-12H3,(H,64,69);12-13,17,26,30-33,36,38,40-41,45-48,51-53,55-56,59,61,64-66,68H,19-25H2,1-11H3/b15-14-,48-25-,75-40+;14-13-,37-18-;13-12-,35-17-/t36?,41?,42?,43?,45?,49?,51-,55?,56?,60?,61?,62?,63?,66?,67?,68?,70?,71?,73-;28?,32?,33?,34?,35?,38?,40-,43?,44?,48?,49?,50?,51?,54?,55?,56?,58?,59?,61-;26?,30?,31?,32?,33?,36?,38-,40?,41?,45?,46?,47?,48?,51?,52?,53?,55?,56?,57-/m000/s1.

What are the key properties of 4-[4-[(E)-N-[[3-[[(2Z)-2-[(2S,5Z,9R)-2-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-[2-[(4-hydrazinyl-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?

4-[4-[(E)-N-[[3-[[(2Z)-2-[(2S,5Z,9R)-2-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-[2-[(4-hydrazinyl-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate has a molecular weight of 4385.47 g/mol, XLogP of 15.51, 74 rotatable bonds, 22 hydrogen bond donors, and 79 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(E)-N-[[3-[[(2Z)-2-[(2S,5Z,9R)-2-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-[2-[(4-hydrazinyl-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate;methyl 2-[(1R,4Z,8S,13Z)-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate is sourced from PubChem (CID 172960395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).