CID 159661092

C268H427N21O91PS2- — CID 159661092

IUPAC—
SMILESC.C.C.C.CC(=O)NC1[C@H](OCCCCC(=O)CCCCN(CCCNCCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)C(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1C.CCC(O)C(=O)O.CCN(CC)CC.CCN(CC)CC.COc1ccc(C(OCC(O)C(=O)N(CCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)CCCN(CCCCC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)C(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OCC(OC(=O)CCC(=O)O)C(=O)N(CCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)CCCN(CCCCC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)C(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C1CCC(=O)O1.[H]P=[S-](N)=S
InChIInChI=1S/C92H132N6O32.C88H128N6O29.C64H106N6O24.2C6H15N.C4H4O3.C4H8O3.4CH4.H3NPS2/c1-56-82(94-59(4)99)89(128-74(52-120-62(7)102)85(56)124-65(10)105)117-49-23-19-31-71(108)30-18-22-45-97(79(110)33-21-25-51-119-91-84(96-61(6)101)58(3)87(126-67(12)107)76(130-91)54-122-64(9)104)47-27-48-98(46-26-44-93-78(109)32-20-24-50-118-90-83(95-60(5)100)57(2)86(125-66(11)106)75(129-90)53-121-63(8)103)88(114)77(127-81(113)43-42-80(111)112)55-123-92(68-28-16-15-17-29-68,69-34-38-72(115-13)39-35-69)70-36-40-73(116-14)41-37-70;1-54-78(90-57(4)95)85(121-73(51-114-60(7)98)81(54)118-63(10)101)111-47-23-19-31-69(104)30-18-22-43-93(77(107)33-21-25-49-113-87-80(92-59(6)97)56(3)83(120-65(12)103)75(123-87)53-116-62(9)100)45-27-46-94(44-26-42-89-76(106)32-20-24-48-112-86-79(91-58(5)96)55(2)82(119-64(11)102)74(122-86)52-115-61(8)99)84(108)72(105)50-117-88(66-28-16-15-17-29-66,67-34-38-70(109-13)39-35-67)68-36-40-71(110-14)41-37-68;1-38-56(67-41(4)71)62(92-51(35-86-44(7)74)59(38)89-47(10)77)83-32-18-14-24-50(80)23-13-17-30-70(55(82)26-16-20-34-85-64-58(69-43(6)73)40(3)61(91-49(12)79)53(94-64)37-88-46(9)76)31-22-28-65-27-21-29-66-54(81)25-15-19-33-84-63-57(68-42(5)72)39(2)60(90-48(11)78)52(93-63)36-87-45(8)75;2*1-4-7(5-2)6-3;5-3-1-2-4(6)7-3;1-2-3(5)4(6)7;;;;;1-4(2)3/h15-17,28-29,34-41,56-58,74-77,82-87,89-91H,18-27,30-33,42-55H2,1-14H3,(H,93,109)(H,94,99)(H,95,100)(H,96,101)(H,111,112);15-17,28-29,34-41,54-56,72-75,78-83,85-87,105H,18-27,30-33,42-53H2,1-14H3,(H,89,106)(H,90,95)(H,91,96)(H,92,97);38-40,51-53,56-65H,13-37H2,1-12H3,(H,66,81)(H,67,71)(H,68,72)(H,69,73);2*4-6H2,1-3H3;1-2H2;3,5H,2H2,1H3,(H,6,7);4*1H4;2H,(H2,1,3)/q;;;;;;;;;;;-1/t56-,57-,58-,74?,75?,76?,77?,82?,83?,84?,85-,86-,87-,89-,90-,91-;54-,55-,56-,72?,73?,74?,75?,78?,79?,80?,81-,82-,83-,85-,86-,87-;38-,39-,40-,51?,52?,53?,56?,57?,58?,59-,60-,61-,62-,63-,64-;;;;;;;;;/m111........./s1
InChIKeyIOMBJJHJILMLSL-NAWKZRPPSA-N
MW5494.53 g/mol
LogP20.65
Rot. Bonds159

About CID 159661092

CID 159661092 (PubChem CID 159661092) has the molecular formula C268H427N21O91PS2- and a molecular weight of 5494.53 g/mol.

Molecular Properties

Compound NameCID 159661092
PubChem CID159661092
Molecular FormulaC268H427N21O91PS2-
Molecular Weight5494.53 g/mol
Exact Mass5490.86
IUPAC Name—
SMILESC.C.C.C.CC(=O)NC1[C@H](OCCCCC(=O)CCCCN(CCCNCCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)C(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1C.CCC(O)C(=O)O.CCN(CC)CC.CCN(CC)CC.COc1ccc(C(OCC(O)C(=O)N(CCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)CCCN(CCCCC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)C(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OCC(OC(=O)CCC(=O)O)C(=O)N(CCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)CCCN(CCCCC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)C(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C1CCC(=O)O1.[H]P=[S-](N)=S
InChIInChI=1S/C92H132N6O32.C88H128N6O29.C64H106N6O24.2C6H15N.C4H4O3.C4H8O3.4CH4.H3NPS2/c1-56-82(94-59(4)99)89(128-74(52-120-62(7)102)85(56)124-65(10)105)117-49-23-19-31-71(108)30-18-22-45-97(79(110)33-21-25-51-119-91-84(96-61(6)101)58(3)87(126-67(12)107)76(130-91)54-122-64(9)104)47-27-48-98(46-26-44-93-78(109)32-20-24-50-118-90-83(95-60(5)100)57(2)86(125-66(11)106)75(129-90)53-121-63(8)103)88(114)77(127-81(113)43-42-80(111)112)55-123-92(68-28-16-15-17-29-68,69-34-38-72(115-13)39-35-69)70-36-40-73(116-14)41-37-70;1-54-78(90-57(4)95)85(121-73(51-114-60(7)98)81(54)118-63(10)101)111-47-23-19-31-69(104)30-18-22-43-93(77(107)33-21-25-49-113-87-80(92-59(6)97)56(3)83(120-65(12)103)75(123-87)53-116-62(9)100)45-27-46-94(44-26-42-89-76(106)32-20-24-48-112-86-79(91-58(5)96)55(2)82(119-64(11)102)74(122-86)52-115-61(8)99)84(108)72(105)50-117-88(66-28-16-15-17-29-66,67-34-38-70(109-13)39-35-67)68-36-40-71(110-14)41-37-68;1-38-56(67-41(4)71)62(92-51(35-86-44(7)74)59(38)89-47(10)77)83-32-18-14-24-50(80)23-13-17-30-70(55(82)26-16-20-34-85-64-58(69-43(6)73)40(3)61(91-49(12)79)53(94-64)37-88-46(9)76)31-22-28-65-27-21-29-66-54(81)25-15-19-33-84-63-57(68-42(5)72)39(2)60(90-48(11)78)52(93-63)36-87-45(8)75;2*1-4-7(5-2)6-3;5-3-1-2-4(6)7-3;1-2-3(5)4(6)7;;;;;1-4(2)3/h15-17,28-29,34-41,56-58,74-77,82-87,89-91H,18-27,30-33,42-55H2,1-14H3,(H,93,109)(H,94,99)(H,95,100)(H,96,101)(H,111,112);15-17,28-29,34-41,54-56,72-75,78-83,85-87,105H,18-27,30-33,42-53H2,1-14H3,(H,89,106)(H,90,95)(H,91,96)(H,92,97);38-40,51-53,56-65H,13-37H2,1-12H3,(H,66,81)(H,67,71)(H,68,72)(H,69,73);2*4-6H2,1-3H3;1-2H2;3,5H,2H2,1H3,(H,6,7);4*1H4;2H,(H2,1,3)/q;;;;;;;;;;;-1/t56-,57-,58-,74?,75?,76?,77?,82?,83?,84?,85-,86-,87-,89-,90-,91-;54-,55-,56-,72?,73?,74?,75?,78?,79?,80?,81-,82-,83-,85-,86-,87-;38-,39-,40-,51?,52?,53?,56?,57?,58?,59-,60-,61-,62-,63-,64-;;;;;;;;;/m111........./s1
InChIKeyIOMBJJHJILMLSL-NAWKZRPPSA-N
XLogP20.65
TPSA1426.14 Ų
H-Bond Donors18
H-Bond Acceptors94
Rotatable Bonds159
Heavy Atoms383
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005494.53
LogP ≤ 520.65
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1094

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Related Compounds

CID 158847313
CID 158847313
[(3R,4R,6R)-5-acetamido-6-[5-[2-[2-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[2-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]ethyl]amino]ethylamino]ethylamino]-5-oxopentoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate;[(3R,4R,6R)-5-acetamido-6-[5-[2-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[2-[2-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]ethyl-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanoyl]amino]ethyl]amino]ethylamino]-5-oxopentoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate;N,N-diethylethanamine;2-hydroxybutanoic acid;methane;oxolane-2,5-dione;bis(vanadium)
CID 158890952
CID 163757641
CID 163757641
CID 167601213
CID 167601213
[(3R,4R,6R)-5-acetamido-6-[7-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[3-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanoyl]amino]propyl]amino]propylamino]-7-oxoheptoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate
CID 174069262
[1-[4-[4-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]butanoyl-[3-[4-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]butyl-[3-[4-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-oxopropan-2-yl] 4-oxopentanoate;4-[1-[4-[4-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]butanoyl-[3-[4-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]butyl-[3-[4-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine
CID 167673036
4-[1-[4-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]butyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid
CID 166057597
4-[1-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[11-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-5-oxoundecyl]amino]propyl-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid
CID 159545158
4-[1-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]propyl-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid
CID 158538404
[(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate
CID 157369699
CID 174135359
CID 174135359
[5-acetamido-6-[13-[2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]amino]propoxy]-5,11-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-[(3R,5S)-1-[12-[[1-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione
CID 158033454

Frequently Asked Questions

What is the IUPAC name of CID 159661092?
The IUPAC name of CID 159661092 (CID 159661092) is not available.
What is the SMILES notation for CID 159661092?
The canonical SMILES for CID 159661092 is C.C.C.C.CC(=O)NC1[C@H](OCCCCC(=O)CCCCN(CCCNCCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)C(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1C.CCC(O)C(=O)O.CCN(CC)CC.CCN(CC)CC.COc1ccc(C(OCC(O)C(=O)N(CCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)CCCN(CCCCC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)C(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OCC(OC(=O)CCC(=O)O)C(=O)N(CCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)CCCN(CCCCC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)C(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C1CCC(=O)O1.[H]P=[S-](N)=S.
What is the InChIKey of CID 159661092?
The InChIKey is IOMBJJHJILMLSL-NAWKZRPPSA-N. The full InChI is InChI=1S/C92H132N6O32.C88H128N6O29.C64H106N6O24.2C6H15N.C4H4O3.C4H8O3.4CH4.H3NPS2/c1-56-82(94-59(4)99)89(128-74(52-120-62(7)102)85(56)124-65(10)105)117-49-23-19-31-71(108)30-18-22-45-97(79(110)33-21-25-51-119-91-84(96-61(6)101)58(3)87(126-67(12)107)76(130-91)54-122-64(9)104)47-27-48-98(46-26-44-93-78(109)32-20-24-50-118-90-83(95-60(5)100)57(2)86(125-66(11)106)75(129-90)53-121-63(8)103)88(114)77(127-81(113)43-42-80(111)112)55-123-92(68-28-16-15-17-29-68,69-34-38-72(115-13)39-35-69)70-36-40-73(116-14)41-37-70;1-54-78(90-57(4)95)85(121-73(51-114-60(7)98)81(54)118-63(10)101)111-47-23-19-31-69(104)30-18-22-43-93(77(107)33-21-25-49-113-87-80(92-59(6)97)56(3)83(120-65(12)103)75(123-87)53-116-62(9)100)45-27-46-94(44-26-42-89-76(106)32-20-24-48-112-86-79(91-58(5)96)55(2)82(119-64(11)102)74(122-86)52-115-61(8)99)84(108)72(105)50-117-88(66-28-16-15-17-29-66,67-34-38-70(109-13)39-35-67)68-36-40-71(110-14)41-37-68;1-38-56(67-41(4)71)62(92-51(35-86-44(7)74)59(38)89-47(10)77)83-32-18-14-24-50(80)23-13-17-30-70(55(82)26-16-20-34-85-64-58(69-43(6)73)40(3)61(91-49(12)79)53(94-64)37-88-46(9)76)31-22-28-65-27-21-29-66-54(81)25-15-19-33-84-63-57(68-42(5)72)39(2)60(90-48(11)78)52(93-63)36-87-45(8)75;2*1-4-7(5-2)6-3;5-3-1-2-4(6)7-3;1-2-3(5)4(6)7;;;;;1-4(2)3/h15-17,28-29,34-41,56-58,74-77,82-87,89-91H,18-27,30-33,42-55H2,1-14H3,(H,93,109)(H,94,99)(H,95,100)(H,96,101)(H,111,112);15-17,28-29,34-41,54-56,72-75,78-83,85-87,105H,18-27,30-33,42-53H2,1-14H3,(H,89,106)(H,90,95)(H,91,96)(H,92,97);38-40,51-53,56-65H,13-37H2,1-12H3,(H,66,81)(H,67,71)(H,68,72)(H,69,73);2*4-6H2,1-3H3;1-2H2;3,5H,2H2,1H3,(H,6,7);4*1H4;2H,(H2,1,3)/q;;;;;;;;;;;-1/t56-,57-,58-,74?,75?,76?,77?,82?,83?,84?,85-,86-,87-,89-,90-,91-;54-,55-,56-,72?,73?,74?,75?,78?,79?,80?,81-,82-,83-,85-,86-,87-;38-,39-,40-,51?,52?,53?,56?,57?,58?,59-,60-,61-,62-,63-,64-;;;;;;;;;/m111........./s1.
What are the key properties of CID 159661092?
CID 159661092 has a molecular weight of 5494.53 g/mol, XLogP of 20.65, 159 rotatable bonds, 18 hydrogen bond donors, and 94 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159661092 is sourced from PubChem (CID 159661092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).