CID 159168998

C196H315BN14O73U — CID 159168998

IUPAC—
SMILESCCC1OC(OCCOCCNC(=O)CCC(NC(=O)CCC(CC(=O)CCCC(=O)N2C[C@](C)(COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@](C)(CO)C2)C(=O)NC(CCC(=O)CCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2C)C(=O)NCCOCCOC2OC(COC(C)=O)C(C)C(C)C2C)C(=O)CCCOCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)C(NC(C)=O)C(C)C1C.COC[C@@]1(C)CN(C(=O)CCCC(=O)CC(CCC(=O)NC(CCC(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)CCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NC(CCC(=O)CCCOCCOC2OC(CO)C(O)C(O)C2C)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2C)C[C@@]1(C)CO.O=C1CCC(=O)O1.[3H][B].[U]
InChIInChI=1S/C114H175N7O34.C78H135N7O36.C4H4O3.BH.U/c1-21-96-72(4)74(6)103(117-79(11)123)110(152-96)145-61-57-141-52-48-115-100(132)47-45-93(95(131)32-27-51-140-55-60-146-111-104(118-80(12)124)75(7)73(5)98(154-111)64-148-82(14)126)119-101(133)46-34-85(62-90(130)30-25-33-102(134)121-66-112(17,68-122)113(18,67-121)69-150-114(86-28-23-22-24-29-86,87-35-40-91(137-19)41-36-87)88-37-42-92(138-20)43-38-88)106(135)120-94(107(136)116-49-53-142-56-59-143-108-77(9)70(2)71(3)97(153-108)63-147-81(13)125)44-39-89(129)31-26-50-139-54-58-144-109-78(10)76(8)105(151-84(16)128)99(155-109)65-149-83(15)127;1-44-63(99)65(101)54(36-86)118-73(44)114-31-27-110-23-9-12-49(93)16-17-52(72(108)80-22-26-113-29-32-115-74-45(2)64(100)66(102)55(37-87)119-74)84-71(107)48(35-50(94)11-8-14-60(98)85-40-77(5,42-90)78(6,41-85)43-109-7)15-19-59(97)83-51(53(95)13-10-24-111-28-33-116-75-61(81-46(3)91)69(105)67(103)56(38-88)120-75)18-20-58(96)79-21-25-112-30-34-117-76-62(82-47(4)92)70(106)68(104)57(39-89)121-76;5-3-1-2-4(6)7-3;;/h22-24,28-29,35-38,40-43,70-78,85,93-94,96-99,103-105,108-111,122H,21,25-27,30-34,39,44-69H2,1-20H3,(H,115,132)(H,116,136)(H,117,123)(H,118,124)(H,119,133)(H,120,135);44-45,48,51-52,54-57,61-70,73-76,86-90,99-106H,8-43H2,1-7H3,(H,79,96)(H,80,108)(H,81,91)(H,82,92)(H,83,97)(H,84,107);1-2H2;1H;/t70?,71?,72?,73?,74?,75?,76?,77?,78?,85?,93?,94?,96?,97?,98?,99?,103?,104?,105?,108?,109?,110?,111?,112-,113+;44?,45?,48?,51?,52?,54?,55?,56?,57?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,73?,74?,75?,76?,77-,78+;;;/m00.../s1/i;;;1T;
InChIKeyPKJDHQLZELIBOP-LBHRPJQSSA-N
MW4286.55 g/mol
LogP1.48
Rot. Bonds128

About CID 159168998

CID 159168998 (PubChem CID 159168998) has the molecular formula C196H315BN14O73U and a molecular weight of 4286.55 g/mol.

Molecular Properties

Compound NameCID 159168998
PubChem CID159168998
Molecular FormulaC196H315BN14O73U
Molecular Weight4286.55 g/mol
Exact Mass4284.21
IUPAC Name—
SMILESCCC1OC(OCCOCCNC(=O)CCC(NC(=O)CCC(CC(=O)CCCC(=O)N2C[C@](C)(COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@](C)(CO)C2)C(=O)NC(CCC(=O)CCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2C)C(=O)NCCOCCOC2OC(COC(C)=O)C(C)C(C)C2C)C(=O)CCCOCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)C(NC(C)=O)C(C)C1C.COC[C@@]1(C)CN(C(=O)CCCC(=O)CC(CCC(=O)NC(CCC(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)CCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NC(CCC(=O)CCCOCCOC2OC(CO)C(O)C(O)C2C)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2C)C[C@@]1(C)CO.O=C1CCC(=O)O1.[3H][B].[U]
InChIInChI=1S/C114H175N7O34.C78H135N7O36.C4H4O3.BH.U/c1-21-96-72(4)74(6)103(117-79(11)123)110(152-96)145-61-57-141-52-48-115-100(132)47-45-93(95(131)32-27-51-140-55-60-146-111-104(118-80(12)124)75(7)73(5)98(154-111)64-148-82(14)126)119-101(133)46-34-85(62-90(130)30-25-33-102(134)121-66-112(17,68-122)113(18,67-121)69-150-114(86-28-23-22-24-29-86,87-35-40-91(137-19)41-36-87)88-37-42-92(138-20)43-38-88)106(135)120-94(107(136)116-49-53-142-56-59-143-108-77(9)70(2)71(3)97(153-108)63-147-81(13)125)44-39-89(129)31-26-50-139-54-58-144-109-78(10)76(8)105(151-84(16)128)99(155-109)65-149-83(15)127;1-44-63(99)65(101)54(36-86)118-73(44)114-31-27-110-23-9-12-49(93)16-17-52(72(108)80-22-26-113-29-32-115-74-45(2)64(100)66(102)55(37-87)119-74)84-71(107)48(35-50(94)11-8-14-60(98)85-40-77(5,42-90)78(6,41-85)43-109-7)15-19-59(97)83-51(53(95)13-10-24-111-28-33-116-75-61(81-46(3)91)69(105)67(103)56(38-88)120-75)18-20-58(96)79-21-25-112-30-34-117-76-62(82-47(4)92)70(106)68(104)57(39-89)121-76;5-3-1-2-4(6)7-3;;/h22-24,28-29,35-38,40-43,70-78,85,93-94,96-99,103-105,108-111,122H,21,25-27,30-34,39,44-69H2,1-20H3,(H,115,132)(H,116,136)(H,117,123)(H,118,124)(H,119,133)(H,120,135);44-45,48,51-52,54-57,61-70,73-76,86-90,99-106H,8-43H2,1-7H3,(H,79,96)(H,80,108)(H,81,91)(H,82,92)(H,83,97)(H,84,107);1-2H2;1H;/t70?,71?,72?,73?,74?,75?,76?,77?,78?,85?,93?,94?,96?,97?,98?,99?,103?,104?,105?,108?,109?,110?,111?,112-,113+;44?,45?,48?,51?,52?,54?,55?,56?,57?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,73?,74?,75?,76?,77-,78+;;;/m00.../s1/i;;;1T;
InChIKeyPKJDHQLZELIBOP-LBHRPJQSSA-N
XLogP1.48
TPSA1182.47 Ų
H-Bond Donors26
H-Bond Acceptors73
Rotatable Bonds128
Heavy Atoms285
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004286.55
LogP ≤ 51.48
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1073

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4S,5R)-6-[2-[2-[[(2R)-2-[[(2S)-2-[3-[[(4R)-8-[2-[(3R,4S,5R,6S)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-3-oxopropyl]-7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropyl]amino]-4,7-dioxoheptanoyl]amino]-8-[2-[(3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 163575754
CID 163985967
CID 163985967
N'-[8-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]-N-[8-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-2-yl]-2-[6-[(3R,4S)-3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-2,6-dioxohexyl]pentanediamide
CID 159423059
[(3S,4R)-1-[10-[[8-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-7-[[8-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-2-yl]carbamoyl]-5,10-dioxodecanoyl]-4-ethyl-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate
CID 167617694
[(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropanoyl]amino]-4-oxoheptoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate
CID 163730044
[(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[3-[3-[[(4S)-5-[[2-[3-[2-[2-[(3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-4-[[4-[(3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-2-oxopropyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]-4-acetyloxy-3-methyloxan-2-yl]methyl acetate
CID 159247882
[(1R,2S,3R,4S)-4-acetamido-5-[2-[2-[2-[4-[3-[4-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoyl]-5-[[10-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2,3-diacetyloxycyclohexyl]methyl acetate
CID 163529995
(2S)-N,N'-bis[[3-[4-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]butanoyl]-4-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]methyl]-2-[[4-[(3S,4R)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]pentanediamide
CID 158866155
[(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[2-[2-[13-ethoxy-7-(6-ethoxy-3-oxohexyl)-7-[[15-[[12-[(3R,4S)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-12-oxododecyl]amino]-4,15-dioxopentadecanoyl]amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate
CID 158131918
[(3R,5R)-1-[4-[[11-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-2-[4-[[8-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-2-[4-[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5-[4-[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]butyl]-4,7-dioxoundecanoyl]amino]butanoyl]-5-(deuteriomethyl)pyrrolidin-3-yl] 4-oxopentanoate;9H-fluoren-9-ylmethyl 3-[[1-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-6,13-dioxotridecan-5-yl]carbamoyl]-7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoate;tritiooxymethane
CID 159955665
[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
(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide
CID 157486405

Frequently Asked Questions

What is the IUPAC name of CID 159168998?
The IUPAC name of CID 159168998 (CID 159168998) is not available.
What is the SMILES notation for CID 159168998?
The canonical SMILES for CID 159168998 is CCC1OC(OCCOCCNC(=O)CCC(NC(=O)CCC(CC(=O)CCCC(=O)N2C[C@](C)(COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@](C)(CO)C2)C(=O)NC(CCC(=O)CCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2C)C(=O)NCCOCCOC2OC(COC(C)=O)C(C)C(C)C2C)C(=O)CCCOCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)C(NC(C)=O)C(C)C1C.COC[C@@]1(C)CN(C(=O)CCCC(=O)CC(CCC(=O)NC(CCC(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)CCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NC(CCC(=O)CCCOCCOC2OC(CO)C(O)C(O)C2C)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2C)C[C@@]1(C)CO.O=C1CCC(=O)O1.[3H][B].[U].
What is the InChIKey of CID 159168998?
The InChIKey is PKJDHQLZELIBOP-LBHRPJQSSA-N. The full InChI is InChI=1S/C114H175N7O34.C78H135N7O36.C4H4O3.BH.U/c1-21-96-72(4)74(6)103(117-79(11)123)110(152-96)145-61-57-141-52-48-115-100(132)47-45-93(95(131)32-27-51-140-55-60-146-111-104(118-80(12)124)75(7)73(5)98(154-111)64-148-82(14)126)119-101(133)46-34-85(62-90(130)30-25-33-102(134)121-66-112(17,68-122)113(18,67-121)69-150-114(86-28-23-22-24-29-86,87-35-40-91(137-19)41-36-87)88-37-42-92(138-20)43-38-88)106(135)120-94(107(136)116-49-53-142-56-59-143-108-77(9)70(2)71(3)97(153-108)63-147-81(13)125)44-39-89(129)31-26-50-139-54-58-144-109-78(10)76(8)105(151-84(16)128)99(155-109)65-149-83(15)127;1-44-63(99)65(101)54(36-86)118-73(44)114-31-27-110-23-9-12-49(93)16-17-52(72(108)80-22-26-113-29-32-115-74-45(2)64(100)66(102)55(37-87)119-74)84-71(107)48(35-50(94)11-8-14-60(98)85-40-77(5,42-90)78(6,41-85)43-109-7)15-19-59(97)83-51(53(95)13-10-24-111-28-33-116-75-61(81-46(3)91)69(105)67(103)56(38-88)120-75)18-20-58(96)79-21-25-112-30-34-117-76-62(82-47(4)92)70(106)68(104)57(39-89)121-76;5-3-1-2-4(6)7-3;;/h22-24,28-29,35-38,40-43,70-78,85,93-94,96-99,103-105,108-111,122H,21,25-27,30-34,39,44-69H2,1-20H3,(H,115,132)(H,116,136)(H,117,123)(H,118,124)(H,119,133)(H,120,135);44-45,48,51-52,54-57,61-70,73-76,86-90,99-106H,8-43H2,1-7H3,(H,79,96)(H,80,108)(H,81,91)(H,82,92)(H,83,97)(H,84,107);1-2H2;1H;/t70?,71?,72?,73?,74?,75?,76?,77?,78?,85?,93?,94?,96?,97?,98?,99?,103?,104?,105?,108?,109?,110?,111?,112-,113+;44?,45?,48?,51?,52?,54?,55?,56?,57?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,73?,74?,75?,76?,77-,78+;;;/m00.../s1/i;;;1T;.
What are the key properties of CID 159168998?
CID 159168998 has a molecular weight of 4286.55 g/mol, XLogP of 1.48, 128 rotatable bonds, 26 hydrogen bond donors, and 73 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159168998 is sourced from PubChem (CID 159168998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).