C90H129IN8O34S3 — CID 131981823
5-[[(2S)-1-[[(2S)-1-[4-[[2-[[6-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(2R,5Z,9S,13E)-9-hydroxy-13-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 131981823) has the molecular formula C90H129IN8O34S3 and a molecular weight of 2090.15 g/mol. Its IUPAC name is 5-[[(2S)-1-[[(2S)-1-[4-[[2-[[6-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(2R,5Z,9S,13E)-9-hydroxy-13-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
| Compound Name | 5-[[(2S)-1-[[(2S)-1-[4-[[2-[[6-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(2R,5Z,9S,13E)-9-hydroxy-13-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid |
|---|---|
| PubChem CID | 131981823 |
| Molecular Formula | C90H129IN8O34S3 |
| Molecular Weight | 2090.15 g/mol |
| Exact Mass | 2088.68 |
| IUPAC Name | 5-[[(2S)-1-[[(2S)-1-[4-[[2-[[6-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(2R,5Z,9S,13E)-9-hydroxy-13-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid |
| SMILES | CCN(C(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCC(=O)O)C(C)C)cc1)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)CCC(=O)NCCOCCOCCOCCO)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/C90H129IN8O34S3/c1-15-99(64(105)44-93-88(114)126-45-54-25-27-55(28-26-54)95-83(111)50(6)94-84(112)71(47(2)3)96-63(104)22-20-23-65(106)107)57-46-125-66(42-61(57)117-10)131-80-75(109)72(98-133-67-41-58(101)82(53(9)127-67)135-85(113)68-49(5)70(91)78(81(120-13)77(68)118-11)132-86-76(110)79(119-12)74(108)52(8)129-86)51(7)128-87(80)130-60-21-18-16-17-19-31-90(116)43-59(102)73(97-89(115)121-14)69(60)56(90)30-40-134-136-48(4)24-29-62(103)92-32-34-122-36-38-124-39-37-123-35-33-100/h16-17,25-28,30,47-48,50-53,57-58,60-61,66-67,69,71-76,79-80,82,86-87,98,100-101,108-110,116H,15,20,22-24,29,32-46H2,1-14H3,(H,92,103)(H,93,114)(H,94,112)(H,95,111)(H,96,104)(H,97,115)(H,106,107)/b17-16-,56-30+/t48?,50-,51?,52?,53?,57?,58?,60-,61?,66?,67?,69?,71-,72?,73?,74?,75?,76?,79?,80?,82?,86?,87?,90-/m0/s1 |
| InChIKey | BISJDHINGBUXEB-GCCXUOGFSA-N |
| XLogP | 2.98 |
| TPSA | 556.67 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 50 |
| Heavy Atoms | 136 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2090.15 |
| LogP ≤ 5 | 2.98 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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