CID 158595588

C240H346F4N40O66P6S6 — CID 158595588

About CID 158595588

CID 158595588 (PubChem CID 158595588) has the molecular formula C240H346F4N40O66P6S6 and a molecular weight of 5301.86 g/mol.

Molecular Properties

• Compound Name: CID 158595588
• PubChem CID: 158595588
• Molecular Formula: C240H346F4N40O66P6S6
• Molecular Weight: 5301.86 g/mol
• Exact Mass: 5298.16
• IUPAC Name: —
• SMILES: C.CC(=O)C[C@@H](C)C(=O)[C@@H](F)C(CCC(=O)OC(C)(C)C)C(=O)O.CC(=O)C[C@@H](C)C(=O)[C@@H](F)[C@@H](CCC(=O)OC(C)(C)C)C(C)=O.CC[C@@H](C)C(=O)[C@@H](F)[C@@H](CCC(=O)OC(C)(C)C)C(C)=O.O.O=C(N[C@@H](Cc1cnc[nH]1)C(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2-c2ccccc21.S=PP=S.S=PP=S.S=PP=S.[H]/N=C(\N)NCCCC(NC(=O)CNC(=O)C(CCCCN)NC(=O)[C@@H](NC(=O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)NC(=O)[C@@H](NC(=O)C(Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)C(CCCCN)NC(=O)[C@H](C)NC(=O)C(C)NC(=O)[C@H](CCC(N)=O)NC(=O)C(CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)[C@H](CO)NC(=O)C(NC(=O)[C@H](CC(=O)O)NC(=O)C(CO)NC(=O)[C@@H](NC(=O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)[C@H](F)C(=O)[C@H](C)NC)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(N)=O
• InChI: InChI=1S/C150H228FN37O47.C40H33N3O3.C17H27FO5.C16H25FO6.C16H27FO4.CH4.H2O.3P2S2/c1-18-76(10)120(147(233)166-80(14)126(212)174-103(63-86-65-160-90-37-26-25-36-88(86)90)137(223)176-99(59-73(4)5)138(224)185-118(74(6)7)145(231)173-92(38-27-29-55-152)129(215)163-67-110(197)167-91(40-31-57-159-150(156)157)128(214)161-66-109(155)196)187-139(225)101(60-83-32-21-19-22-33-83)177-134(220)97(49-54-115(205)206)170-131(217)93(39-28-30-56-153)168-125(211)79(13)164-124(210)78(12)165-130(216)94(46-50-108(154)195)169-132(218)95(47-52-113(201)202)171-133(219)96(48-53-114(203)204)172-135(221)98(58-72(2)3)175-136(222)100(62-85-41-43-87(194)44-42-85)178-142(228)105(69-189)181-144(230)107(71-191)182-146(232)119(75(8)9)186-141(227)104(64-116(207)208)179-143(229)106(70-190)183-149(235)122(82(16)193)188-140(226)102(61-84-34-23-20-24-35-84)180-148(234)121(81(15)192)184-111(198)68-162-127(213)89(45-51-112(199)200)117(151)123(209)77(11)158-17;44-38(40(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30)37(24-31-25-41-27-42-31)43-39(45)46-26-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36;1-10(9-11(2)19)16(22)15(18)13(12(3)20)7-8-14(21)23-17(4,5)6;1-9(8-10(2)18)14(20)13(17)11(15(21)22)6-7-12(19)23-16(3,4)5;1-7-10(2)15(20)14(17)12(11(3)18)8-9-13(19)21-16(4,5)6;;;3*3-1-2-4/h19-26,32-37,41-44,65,72-82,89,91-107,117-122,158,160,189-194H,18,27-31,38-40,45-64,66-71,152-153H2,1-17H3,(H2,154,195)(H2,155,196)(H,161,214)(H,162,213)(H,163,215)(H,164,210)(H,165,216)(H,166,233)(H,167,197)(H,168,211)(H,169,218)(H,170,217)(H,171,219)(H,172,221)(H,173,231)(H,174,212)(H,175,222)(H,176,223)(H,177,220)(H,178,228)(H,179,229)(H,180,234)(H,181,230)(H,182,232)(H,183,235)(H,184,198)(H,185,224)(H,186,227)(H,187,225)(H,188,226)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H4,156,157,159);1-23,25,27,36-37H,24,26H2,(H,41,42)(H,43,45);10,13,15H,7-9H2,1-6H3;9,11,13H,6-8H2,1-5H3,(H,21,22);10,12,14H,7-9H2,1-6H3;1H4;1H2;;;/t76-,77-,78?,79-,80?,81+,82+,89+,91?,92?,93?,94-,95?,96-,97-,98?,99?,100-,101?,102?,103-,104-,105?,106?,107-,117-,118-,119?,120-,121-,122-;37-;10-,13+,15+;9-,11?,13+;10-,12+,14+;;;;;/m00111...../s1
• InChIKey: ONTFTZGKKBLGHF-KPKMBGJOSA-N
• XLogP: 8.06
• TPSA: 1718.96 Ų
• H-Bond Donors: 51
• H-Bond Acceptors: 70
• Rotatable Bonds: 150
• Heavy Atoms: 362
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	5301.86
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	51
H-Bond Acceptors ≤ 10	70

Frequently Asked Questions

What is the IUPAC name of CID 158595588?

The IUPAC name of CID 158595588 (CID 158595588) is not available.

What is the SMILES notation for CID 158595588?

The canonical SMILES for CID 158595588 is C.CC(=O)C[C@@H](C)C(=O)[C@@H](F)C(CCC(=O)OC(C)(C)C)C(=O)O.CC(=O)C[C@@H](C)C(=O)[C@@H](F)[C@@H](CCC(=O)OC(C)(C)C)C(C)=O.CC[C@@H](C)C(=O)[C@@H](F)[C@@H](CCC(=O)OC(C)(C)C)C(C)=O.O.O=C(N[C@@H](Cc1cnc[nH]1)C(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2-c2ccccc21.S=PP=S.S=PP=S.S=PP=S.[H]/N=C(\N)NCCCC(NC(=O)CNC(=O)C(CCCCN)NC(=O)[C@@H](NC(=O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)NC(=O)[C@@H](NC(=O)C(Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)C(CCCCN)NC(=O)[C@H](C)NC(=O)C(C)NC(=O)[C@H](CCC(N)=O)NC(=O)C(CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)[C@H](CO)NC(=O)C(NC(=O)[C@H](CC(=O)O)NC(=O)C(CO)NC(=O)[C@@H](NC(=O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)[C@H](F)C(=O)[C@H](C)NC)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(N)=O.

What is the InChIKey of CID 158595588?

The InChIKey is ONTFTZGKKBLGHF-KPKMBGJOSA-N. The full InChI is InChI=1S/C150H228FN37O47.C40H33N3O3.C17H27FO5.C16H25FO6.C16H27FO4.CH4.H2O.3P2S2/c1-18-76(10)120(147(233)166-80(14)126(212)174-103(63-86-65-160-90-37-26-25-36-88(86)90)137(223)176-99(59-73(4)5)138(224)185-118(74(6)7)145(231)173-92(38-27-29-55-152)129(215)163-67-110(197)167-91(40-31-57-159-150(156)157)128(214)161-66-109(155)196)187-139(225)101(60-83-32-21-19-22-33-83)177-134(220)97(49-54-115(205)206)170-131(217)93(39-28-30-56-153)168-125(211)79(13)164-124(210)78(12)165-130(216)94(46-50-108(154)195)169-132(218)95(47-52-113(201)202)171-133(219)96(48-53-114(203)204)172-135(221)98(58-72(2)3)175-136(222)100(62-85-41-43-87(194)44-42-85)178-142(228)105(69-189)181-144(230)107(71-191)182-146(232)119(75(8)9)186-141(227)104(64-116(207)208)179-143(229)106(70-190)183-149(235)122(82(16)193)188-140(226)102(61-84-34-23-20-24-35-84)180-148(234)121(81(15)192)184-111(198)68-162-127(213)89(45-51-112(199)200)117(151)123(209)77(11)158-17;44-38(40(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30)37(24-31-25-41-27-42-31)43-39(45)46-26-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36;1-10(9-11(2)19)16(22)15(18)13(12(3)20)7-8-14(21)23-17(4,5)6;1-9(8-10(2)18)14(20)13(17)11(15(21)22)6-7-12(19)23-16(3,4)5;1-7-10(2)15(20)14(17)12(11(3)18)8-9-13(19)21-16(4,5)6;;;3*3-1-2-4/h19-26,32-37,41-44,65,72-82,89,91-107,117-122,158,160,189-194H,18,27-31,38-40,45-64,66-71,152-153H2,1-17H3,(H2,154,195)(H2,155,196)(H,161,214)(H,162,213)(H,163,215)(H,164,210)(H,165,216)(H,166,233)(H,167,197)(H,168,211)(H,169,218)(H,170,217)(H,171,219)(H,172,221)(H,173,231)(H,174,212)(H,175,222)(H,176,223)(H,177,220)(H,178,228)(H,179,229)(H,180,234)(H,181,230)(H,182,232)(H,183,235)(H,184,198)(H,185,224)(H,186,227)(H,187,225)(H,188,226)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H4,156,157,159);1-23,25,27,36-37H,24,26H2,(H,41,42)(H,43,45);10,13,15H,7-9H2,1-6H3;9,11,13H,6-8H2,1-5H3,(H,21,22);10,12,14H,7-9H2,1-6H3;1H4;1H2;;;/t76-,77-,78?,79-,80?,81+,82+,89+,91?,92?,93?,94-,95?,96-,97-,98?,99?,100-,101?,102?,103-,104-,105?,106?,107-,117-,118-,119?,120-,121-,122-;37-;10-,13+,15+;9-,11?,13+;10-,12+,14+;;;;;/m00111...../s1.

What are the key properties of CID 158595588?

CID 158595588 has a molecular weight of 5301.86 g/mol, XLogP of 8.06, 150 rotatable bonds, 51 hydrogen bond donors, and 70 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158595588 is sourced from PubChem (CID 158595588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).