C97H141IN10O35S4 — CID 159632916
1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[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-[(Z,1R)-1-[(2E,3R)-3-hydroxy-6-(methoxycarbonylamino)-2-[2-[[2-methyl-4-oxo-4-(2-sulfoethylamino)butan-2-yl]disulfanyl]ethylidene]-5-oxo-3-propan-2-ylcyclohexyl]oct-4-en-2,6-diynoxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid (PubChem CID 159632916) has the molecular formula C97H141IN10O35S4 and a molecular weight of 2262.40 g/mol. Its IUPAC name is 1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[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-[(Z,1R)-1-[(2E,3R)-3-hydroxy-6-(methoxycarbonylamino)-2-[2-[[2-methyl-4-oxo-4-(2-sulfoethylamino)butan-2-yl]disulfanyl]ethylidene]-5-oxo-3-propan-2-ylcyclohexyl]oct-4-en-2,6-diynoxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid.
| Compound Name | 1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[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-[(Z,1R)-1-[(2E,3R)-3-hydroxy-6-(methoxycarbonylamino)-2-[2-[[2-methyl-4-oxo-4-(2-sulfoethylamino)butan-2-yl]disulfanyl]ethylidene]-5-oxo-3-propan-2-ylcyclohexyl]oct-4-en-2,6-diynoxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid |
|---|---|
| PubChem CID | 159632916 |
| Molecular Formula | C97H141IN10O35S4 |
| Molecular Weight | 2262.40 g/mol |
| Exact Mass | 2260.75 |
| IUPAC Name | 1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[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-[(Z,1R)-1-[(2E,3R)-3-hydroxy-6-(methoxycarbonylamino)-2-[2-[[2-methyl-4-oxo-4-(2-sulfoethylamino)butan-2-yl]disulfanyl]ethylidene]-5-oxo-3-propan-2-ylcyclohexyl]oct-4-en-2,6-diynoxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid |
| SMILES | CC#C/C=C\C#C[C@H](OC1OC(C)C(NOC2CC(O)C(SC(=O)c3c(C)c(I)c(OC4OC(C)C(O)C(OC)C4O)c(OC)c3OC)C(C)O2)C(O)C1OC1CC(OC)C(N(CC)C(=O)CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC(=O)N3CCC(C(=O)O)CC3)C(C)C)cc2)CO1)C1/C(=C\CSSC(C)(C)CC(=O)NCCS(=O)(=O)O)[C@](O)(C(C)C)CC(=O)C1NC(=O)OC |
| InChI | InChI=1S/C97H141IN10O35S4/c1-18-20-21-22-23-26-65(74-60(97(126,51(5)6)45-64(111)78(74)105-95(125)134-17)35-40-144-146-96(11,12)46-68(113)100-37-41-147(127,128)129)140-92-85(80(117)77(53(8)138-92)106-143-72-43-63(110)87(55(10)137-72)145-90(122)73-52(7)75(98)83(86(133-16)82(73)131-14)142-91-81(118)84(132-15)79(116)54(9)139-91)141-71-44-66(130-13)61(49-135-71)108(19-2)70(115)47-102-94(124)136-48-56-27-29-59(30-28-56)103-88(119)58(25-24-36-101-93(99)123)42-62(109)76(50(3)4)104-67(112)31-32-69(114)107-38-33-57(34-39-107)89(120)121/h21-22,27-30,35,50-51,53-55,57-58,61,63,65-66,71-72,74,76-81,84-85,87,91-92,106,110,116-118,126H,19,24-25,31-34,36-49H2,1-17H3,(H,100,113)(H,102,124)(H,103,119)(H,104,112)(H,105,125)(H,120,121)(H3,99,101,123)(H,127,128,129)/b22-21-,60-35+/t53?,54?,55?,58-,61?,63?,65+,66?,71?,72?,74?,76+,77?,78?,79?,80?,81?,84?,85?,87?,91?,92?,97-/m1/s1 |
| InChIKey | MPGWIVQCSBGXHX-UPAQCBQDSA-N |
| XLogP | 4.86 |
| TPSA | 626.52 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 48 |
| Heavy Atoms | 147 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2262.40 |
| LogP ≤ 5 | 4.86 |
| H-Bond Donors ≤ 5 | 15 |
| 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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