[(2R,3R)-3-[[12-[2-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl] 4-(methylamino)-4-oxobutanoate;[(2R,3R)-2-[[12-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-3-hydroxybutyl] methyl phosphate

C230H371N29O75P- — CID 162130525

IUPAC[(2R,3R)-3-[[12-[2-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl] 4-(methylamino)-4-oxobutanoate;[(2R,3R)-2-[[12-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-3-hydroxybutyl] methyl phosphate
SMILESCCC1OC(OCCCCC(=O)N[C@@H](CCCCNC(=O)CCCCOC2OC(CC)C(OC(C)=O)C(C)C2NC(C)=O)C(=O)NCCNC(=O)c2cc(OCCNC(=O)CCCCCCCCCCC(=O)N[C@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H](C)OC(=O)CCC(=O)NC)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC3OC(CC)C(OC(C)=O)C(C)C3NC(C)=O)NC(=O)CCCCOC3OC(CC)C(OC(C)=O)C(C)C3NC(C)=O)c2)C(NC(C)=O)C(C)C1C.COP(=O)([O-])OC[C@@H](NC(=O)CCCCCCCCCCC(=O)NCCOc1cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)c1)[C@@H](C)O
InChIInChI=1S/C135H209N15O35.C95H163N14O40P/c1-21-108-84(5)85(6)120(144-90(11)151)131(182-108)173-77-46-40-56-116(162)148-105(50-36-42-68-137-113(159)53-38-44-75-174-132-121(145-91(12)152)86(7)124(179-94(15)155)109(22-2)183-132)129(168)142-72-70-140-127(166)97-80-98(82-104(81-97)172-79-74-139-115(161)52-34-29-27-25-26-28-30-35-55-118(164)150-107(89(10)178-119(165)67-66-112(158)136-18)83-177-135(99-48-32-31-33-49-99,100-58-62-102(170-19)63-59-100)101-60-64-103(171-20)65-61-101)128(167)141-71-73-143-130(169)106(149-117(163)57-41-47-78-176-134-123(147-93(14)154)88(9)126(181-96(17)157)111(24-4)185-134)51-37-43-69-138-114(160)54-39-45-76-175-133-122(146-92(13)153)87(8)125(180-95(16)156)110(23-3)184-133;1-55(114)65(54-145-150(137,138)139-6)109-75(124)32-14-12-10-8-7-9-11-13-29-72(121)98-41-46-140-62-48-60(88(133)99-37-39-101-90(135)63(107-73(122)33-19-25-44-143-94-78(105-58(4)117)86(131)82(127)68(52-112)148-94)27-15-21-35-96-70(119)30-17-23-42-141-92-76(103-56(2)115)84(129)80(125)66(50-110)146-92)47-61(49-62)89(134)100-38-40-102-91(136)64(108-74(123)34-20-26-45-144-95-79(106-59(5)118)87(132)83(128)69(53-113)149-95)28-16-22-36-97-71(120)31-18-24-43-142-93-77(104-57(3)116)85(130)81(126)67(51-111)147-93/h31-33,48-49,58-65,80-82,84-89,105-111,120-126,131-134H,21-30,34-47,50-57,66-79,83H2,1-20H3,(H,136,158)(H,137,159)(H,138,160)(H,139,161)(H,140,166)(H,141,167)(H,142,168)(H,143,169)(H,144,151)(H,145,152)(H,146,153)(H,147,154)(H,148,162)(H,149,163)(H,150,164);47-49,55,63-69,76-87,92-95,110-114,125-132H,7-46,50-54H2,1-6H3,(H,96,119)(H,97,120)(H,98,121)(H,99,133)(H,100,134)(H,101,135)(H,102,136)(H,103,115)(H,104,116)(H,105,117)(H,106,118)(H,107,122)(H,108,123)(H,109,124)(H,137,138)/p-1/t84?,85?,86?,87?,88?,89-,105+,106+,107-,108?,109?,110?,111?,120?,121?,122?,123?,124?,125?,126?,131?,132?,133?,134?;55-,63+,64+,65-,66?,67?,68?,69?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,92?,93?,94?,95?/m11/s1
InChIKeyZIPHFLXGPLXVSO-IOCFZODOSA-M
MW4773.60 g/mol
LogP4.40
Rot. Bonds161

About [(2R,3R)-3-[[12-[2-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl] 4-(methylamino)-4-oxobutanoate;[(2R,3R)-2-[[12-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-3-hydroxybutyl] methyl phosphate

[(2R,3R)-3-[[12-[2-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl] 4-(methylamino)-4-oxobutanoate;[(2R,3R)-2-[[12-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-3-hydroxybutyl] methyl phosphate (PubChem CID 162130525) has the molecular formula C230H371N29O75P- and a molecular weight of 4773.60 g/mol. Its IUPAC name is [(2R,3R)-3-[[12-[2-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl] 4-(methylamino)-4-oxobutanoate;[(2R,3R)-2-[[12-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-3-hydroxybutyl] methyl phosphate.

Molecular Properties

Compound Name[(2R,3R)-3-[[12-[2-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl] 4-(methylamino)-4-oxobutanoate;[(2R,3R)-2-[[12-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-3-hydroxybutyl] methyl phosphate
PubChem CID162130525
Molecular FormulaC230H371N29O75P-
Molecular Weight4773.60 g/mol
Exact Mass4770.59
IUPAC Name[(2R,3R)-3-[[12-[2-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl] 4-(methylamino)-4-oxobutanoate;[(2R,3R)-2-[[12-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-3-hydroxybutyl] methyl phosphate
SMILESCCC1OC(OCCCCC(=O)N[C@@H](CCCCNC(=O)CCCCOC2OC(CC)C(OC(C)=O)C(C)C2NC(C)=O)C(=O)NCCNC(=O)c2cc(OCCNC(=O)CCCCCCCCCCC(=O)N[C@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H](C)OC(=O)CCC(=O)NC)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC3OC(CC)C(OC(C)=O)C(C)C3NC(C)=O)NC(=O)CCCCOC3OC(CC)C(OC(C)=O)C(C)C3NC(C)=O)c2)C(NC(C)=O)C(C)C1C.COP(=O)([O-])OC[C@@H](NC(=O)CCCCCCCCCCC(=O)NCCOc1cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)c1)[C@@H](C)O
InChIInChI=1S/C135H209N15O35.C95H163N14O40P/c1-21-108-84(5)85(6)120(144-90(11)151)131(182-108)173-77-46-40-56-116(162)148-105(50-36-42-68-137-113(159)53-38-44-75-174-132-121(145-91(12)152)86(7)124(179-94(15)155)109(22-2)183-132)129(168)142-72-70-140-127(166)97-80-98(82-104(81-97)172-79-74-139-115(161)52-34-29-27-25-26-28-30-35-55-118(164)150-107(89(10)178-119(165)67-66-112(158)136-18)83-177-135(99-48-32-31-33-49-99,100-58-62-102(170-19)63-59-100)101-60-64-103(171-20)65-61-101)128(167)141-71-73-143-130(169)106(149-117(163)57-41-47-78-176-134-123(147-93(14)154)88(9)126(181-96(17)157)111(24-4)185-134)51-37-43-69-138-114(160)54-39-45-76-175-133-122(146-92(13)153)87(8)125(180-95(16)156)110(23-3)184-133;1-55(114)65(54-145-150(137,138)139-6)109-75(124)32-14-12-10-8-7-9-11-13-29-72(121)98-41-46-140-62-48-60(88(133)99-37-39-101-90(135)63(107-73(122)33-19-25-44-143-94-78(105-58(4)117)86(131)82(127)68(52-112)148-94)27-15-21-35-96-70(119)30-17-23-42-141-92-76(103-56(2)115)84(129)80(125)66(50-110)146-92)47-61(49-62)89(134)100-38-40-102-91(136)64(108-74(123)34-20-26-45-144-95-79(106-59(5)118)87(132)83(128)69(53-113)149-95)28-16-22-36-97-71(120)31-18-24-43-142-93-77(104-57(3)116)85(130)81(126)67(51-111)147-93/h31-33,48-49,58-65,80-82,84-89,105-111,120-126,131-134H,21-30,34-47,50-57,66-79,83H2,1-20H3,(H,136,158)(H,137,159)(H,138,160)(H,139,161)(H,140,166)(H,141,167)(H,142,168)(H,143,169)(H,144,151)(H,145,152)(H,146,153)(H,147,154)(H,148,162)(H,149,163)(H,150,164);47-49,55,63-69,76-87,92-95,110-114,125-132H,7-46,50-54H2,1-6H3,(H,96,119)(H,97,120)(H,98,121)(H,99,133)(H,100,134)(H,101,135)(H,102,136)(H,103,115)(H,104,116)(H,105,117)(H,106,118)(H,107,122)(H,108,123)(H,109,124)(H,137,138)/p-1/t84?,85?,86?,87?,88?,89-,105+,106+,107-,108?,109?,110?,111?,120?,121?,122?,123?,124?,125?,126?,131?,132?,133?,134?;55-,63+,64+,65-,66?,67?,68?,69?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,92?,93?,94?,95?/m11/s1
InChIKeyZIPHFLXGPLXVSO-IOCFZODOSA-M
XLogP4.40
TPSA1464.51 Ų
H-Bond Donors42
H-Bond Acceptors75
Rotatable Bonds161
Heavy Atoms335
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004773.60
LogP ≤ 54.40
H-Bond Donors ≤ 542
H-Bond Acceptors ≤ 1075

Analyze [(2R,3R)-3-[[12-[2-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl] 4-(methylamino)-4-oxobutanoate;[(2R,3R)-2-[[12-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-3-hydroxybutyl] methyl phosphate with MolForge

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Launch Full Analysis

Related Compounds

3-[[12-[2-[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]propyl methyl phosphate
CID 140965725
[(2S)-2-[[12-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-[(4-methylcyclohexyl)amino]-3-oxopropyl] 4-(methylamino)-4-oxobutanoate
CID 159547430
4-[(2S)-2-[[12-[2-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-3-oxo-3-(propylamino)propoxy]-4-oxobutanoic acid
CID 160775458
[5-acetamido-6-[5-[[(5S)-5-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[12-[3-[2-(hydroxymethyl)-2-methylbutoxy]propylamino]-12-oxododecanoyl]amino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate
CID 165049746
7-[1-[[3-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]sulfanylheptyl methyl phosphate
CID 140965734
[4-[[(2S)-2-[[12-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-hydroxypropanoyl]amino]cyclohexyl] methyl phosphate
CID 140965771
4-[(2S)-2-[[12-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-(3-ethylazetidin-1-yl)-3-oxopropoxy]-4-oxobutanoic acid
CID 161349995
[2-[[17-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecoxy]methyl]-3-hydroxy-2-methylpropyl] methyl phosphate
CID 149442778
4-[[6-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid
CID 140965770
4-[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentoxy]-4-oxobutanoic acid;[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentyl] 4-oxohexanoate;methane;penta-1,3-diyne
CID 165010837
4-[[6-[2-[3,5-bis[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid
CID 140965681
benzyl 7-[[5-[[1-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[[1,5-bis[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]heptanoate
CID 174062929

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[[12-[2-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl] 4-(methylamino)-4-oxobutanoate;[(2R,3R)-2-[[12-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-3-hydroxybutyl] methyl phosphate?
The IUPAC name of [(2R,3R)-3-[[12-[2-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl] 4-(methylamino)-4-oxobutanoate;[(2R,3R)-2-[[12-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-3-hydroxybutyl] methyl phosphate (CID 162130525) is [(2R,3R)-3-[[12-[2-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl] 4-(methylamino)-4-oxobutanoate;[(2R,3R)-2-[[12-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-3-hydroxybutyl] methyl phosphate.
What is the SMILES notation for [(2R,3R)-3-[[12-[2-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl] 4-(methylamino)-4-oxobutanoate;[(2R,3R)-2-[[12-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-3-hydroxybutyl] methyl phosphate?
The canonical SMILES for [(2R,3R)-3-[[12-[2-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl] 4-(methylamino)-4-oxobutanoate;[(2R,3R)-2-[[12-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-3-hydroxybutyl] methyl phosphate is CCC1OC(OCCCCC(=O)N[C@@H](CCCCNC(=O)CCCCOC2OC(CC)C(OC(C)=O)C(C)C2NC(C)=O)C(=O)NCCNC(=O)c2cc(OCCNC(=O)CCCCCCCCCCC(=O)N[C@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H](C)OC(=O)CCC(=O)NC)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC3OC(CC)C(OC(C)=O)C(C)C3NC(C)=O)NC(=O)CCCCOC3OC(CC)C(OC(C)=O)C(C)C3NC(C)=O)c2)C(NC(C)=O)C(C)C1C.COP(=O)([O-])OC[C@@H](NC(=O)CCCCCCCCCCC(=O)NCCOc1cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)c1)[C@@H](C)O.
What is the InChIKey of [(2R,3R)-3-[[12-[2-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl] 4-(methylamino)-4-oxobutanoate;[(2R,3R)-2-[[12-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-3-hydroxybutyl] methyl phosphate?
The InChIKey is ZIPHFLXGPLXVSO-IOCFZODOSA-M. The full InChI is InChI=1S/C135H209N15O35.C95H163N14O40P/c1-21-108-84(5)85(6)120(144-90(11)151)131(182-108)173-77-46-40-56-116(162)148-105(50-36-42-68-137-113(159)53-38-44-75-174-132-121(145-91(12)152)86(7)124(179-94(15)155)109(22-2)183-132)129(168)142-72-70-140-127(166)97-80-98(82-104(81-97)172-79-74-139-115(161)52-34-29-27-25-26-28-30-35-55-118(164)150-107(89(10)178-119(165)67-66-112(158)136-18)83-177-135(99-48-32-31-33-49-99,100-58-62-102(170-19)63-59-100)101-60-64-103(171-20)65-61-101)128(167)141-71-73-143-130(169)106(149-117(163)57-41-47-78-176-134-123(147-93(14)154)88(9)126(181-96(17)157)111(24-4)185-134)51-37-43-69-138-114(160)54-39-45-76-175-133-122(146-92(13)153)87(8)125(180-95(16)156)110(23-3)184-133;1-55(114)65(54-145-150(137,138)139-6)109-75(124)32-14-12-10-8-7-9-11-13-29-72(121)98-41-46-140-62-48-60(88(133)99-37-39-101-90(135)63(107-73(122)33-19-25-44-143-94-78(105-58(4)117)86(131)82(127)68(52-112)148-94)27-15-21-35-96-70(119)30-17-23-42-141-92-76(103-56(2)115)84(129)80(125)66(50-110)146-92)47-61(49-62)89(134)100-38-40-102-91(136)64(108-74(123)34-20-26-45-144-95-79(106-59(5)118)87(132)83(128)69(53-113)149-95)28-16-22-36-97-71(120)31-18-24-43-142-93-77(104-57(3)116)85(130)81(126)67(51-111)147-93/h31-33,48-49,58-65,80-82,84-89,105-111,120-126,131-134H,21-30,34-47,50-57,66-79,83H2,1-20H3,(H,136,158)(H,137,159)(H,138,160)(H,139,161)(H,140,166)(H,141,167)(H,142,168)(H,143,169)(H,144,151)(H,145,152)(H,146,153)(H,147,154)(H,148,162)(H,149,163)(H,150,164);47-49,55,63-69,76-87,92-95,110-114,125-132H,7-46,50-54H2,1-6H3,(H,96,119)(H,97,120)(H,98,121)(H,99,133)(H,100,134)(H,101,135)(H,102,136)(H,103,115)(H,104,116)(H,105,117)(H,106,118)(H,107,122)(H,108,123)(H,109,124)(H,137,138)/p-1/t84?,85?,86?,87?,88?,89-,105+,106+,107-,108?,109?,110?,111?,120?,121?,122?,123?,124?,125?,126?,131?,132?,133?,134?;55-,63+,64+,65-,66?,67?,68?,69?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,92?,93?,94?,95?/m11/s1.
What are the key properties of [(2R,3R)-3-[[12-[2-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl] 4-(methylamino)-4-oxobutanoate;[(2R,3R)-2-[[12-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-3-hydroxybutyl] methyl phosphate?
[(2R,3R)-3-[[12-[2-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl] 4-(methylamino)-4-oxobutanoate;[(2R,3R)-2-[[12-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-3-hydroxybutyl] methyl phosphate has a molecular weight of 4773.60 g/mol, XLogP of 4.40, 161 rotatable bonds, 42 hydrogen bond donors, and 75 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-[[12-[2-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl] 4-(methylamino)-4-oxobutanoate;[(2R,3R)-2-[[12-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-3-hydroxybutyl] methyl phosphate is sourced from PubChem (CID 162130525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).