C168H164N12O28S10 — CID 177411941
decyl 3-[[8-[[3-[[5-[[3-[[5-[[3-[[8-[[3-[[5-[[3-decoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfamoyl]-1,12-dimethylbenzo[c]phenanthren-8-yl]sulfonylamino]phenyl]sulfamoyl]-1,12-dimethylbenzo[c]phenanthren-5-yl]sulfonylamino]phenyl]sulfamoyl]-1,12-dimethylbenzo[c]phenanthren-8-yl]sulfonylamino]phenyl]sulfamoyl]-1,12-dimethylbenzo[c]phenanthren-8-yl]sulfonylamino]phenyl]sulfamoyl]-1,12-dimethylbenzo[c]phenanthren-5-yl]sulfonylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 177411941) has the molecular formula C168H164N12O28S10 and a molecular weight of 3119.89 g/mol. Its IUPAC name is decyl 3-[[8-[[3-[[5-[[3-[[5-[[3-[[8-[[3-[[5-[[3-decoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfamoyl]-1,12-dimethylbenzo[c]phenanthren-8-yl]sulfonylamino]phenyl]sulfamoyl]-1,12-dimethylbenzo[c]phenanthren-5-yl]sulfonylamino]phenyl]sulfamoyl]-1,12-dimethylbenzo[c]phenanthren-8-yl]sulfonylamino]phenyl]sulfamoyl]-1,12-dimethylbenzo[c]phenanthren-8-yl]sulfonylamino]phenyl]sulfamoyl]-1,12-dimethylbenzo[c]phenanthren-5-yl]sulfonylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
| Compound Name | decyl 3-[[8-[[3-[[5-[[3-[[5-[[3-[[8-[[3-[[5-[[3-decoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfamoyl]-1,12-dimethylbenzo[c]phenanthren-8-yl]sulfonylamino]phenyl]sulfamoyl]-1,12-dimethylbenzo[c]phenanthren-5-yl]sulfonylamino]phenyl]sulfamoyl]-1,12-dimethylbenzo[c]phenanthren-8-yl]sulfonylamino]phenyl]sulfamoyl]-1,12-dimethylbenzo[c]phenanthren-8-yl]sulfonylamino]phenyl]sulfamoyl]-1,12-dimethylbenzo[c]phenanthren-5-yl]sulfonylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate |
|---|---|
| PubChem CID | 177411941 |
| Molecular Formula | C168H164N12O28S10 |
| Molecular Weight | 3119.89 g/mol |
| Exact Mass | 3116.90 |
| IUPAC Name | decyl 3-[[8-[[3-[[5-[[3-[[5-[[3-[[8-[[3-[[5-[[3-decoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfamoyl]-1,12-dimethylbenzo[c]phenanthren-8-yl]sulfonylamino]phenyl]sulfamoyl]-1,12-dimethylbenzo[c]phenanthren-5-yl]sulfonylamino]phenyl]sulfamoyl]-1,12-dimethylbenzo[c]phenanthren-8-yl]sulfonylamino]phenyl]sulfamoyl]-1,12-dimethylbenzo[c]phenanthren-8-yl]sulfonylamino]phenyl]sulfamoyl]-1,12-dimethylbenzo[c]phenanthren-5-yl]sulfonylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate |
| SMILES | CCCCCCCCCCOC(=O)c1cc(NC(=O)OC(C)(C)C)cc(NS(=O)(=O)c2cc3cc(S(=O)(=O)Nc4cccc(NS(=O)(=O)c5cc6cc(S(=O)(=O)Nc7cccc(NS(=O)(=O)c8cc9cc(S(=O)(=O)Nc%10cccc(NS(=O)(=O)c%11cc%12cc(S(=O)(=O)Nc%13cccc(NS(=O)(=O)c%14cc%15cc(S(=O)(=O)Nc%16cc(NC(=O)OC(C)(C)C)cc(C(=O)OCCCCCCCCCC)c%16)c%16cccc(C)c%16c%15c%15c(C)cccc%14%15)c%13)c%13cccc(C)c%13c%12c%12c(C)cccc%11%12)c%10)c%10cccc(C)c%10c9c9c(C)cccc89)c7)c7cccc(C)c7c6c6c(C)cccc56)c4)c4cccc(C)c4c3c3c(C)cccc23)c1 |
| InChI | InChI=1S/C168H164N12O28S10/c1-19-21-23-25-27-29-31-33-77-205-163(181)114-79-124(169-165(183)207-167(13,14)15)97-126(81-114)179-217(201,202)146-91-112-89-144(134-73-41-55-105(9)154(134)161(112)156-107(11)57-43-75-136(146)156)215(197,198)177-122-65-47-63-120(95-122)175-213(193,194)142-87-110-85-140(130-69-37-51-101(5)150(130)159(110)152-103(7)53-39-71-132(142)152)211(189,190)173-118-61-45-59-116(93-118)171-209(185,186)138-83-109-84-139(129-68-36-50-100(4)149(129)158(109)148-99(3)49-35-67-128(138)148)210(187,188)172-117-60-46-62-119(94-117)174-212(191,192)141-86-111-88-143(133-72-40-54-104(8)153(133)160(111)151-102(6)52-38-70-131(141)151)214(195,196)176-121-64-48-66-123(96-121)178-216(199,200)145-90-113-92-147(137-76-44-58-108(12)157(137)162(113)155-106(10)56-42-74-135(145)155)218(203,204)180-127-82-115(80-125(98-127)170-166(184)208-168(16,17)18)164(182)206-78-34-32-30-28-26-24-22-20-2/h35-76,79-98,171-180H,19-34,77-78H2,1-18H3,(H,169,183)(H,170,184) |
| InChIKey | LXGGKULIWUNZMH-UHFFFAOYSA-N |
| XLogP | 39.37 |
| TPSA | 590.96 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 52 |
| Heavy Atoms | 218 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3119.89 |
| LogP ≤ 5 | 39.37 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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