methyl 6-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]hexyl phosphate;trans-dimethyl (1S,4S)-4-[[(3S,4S,6S)-6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-bis(methoxycarbonyl)-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[2-(heptanoylamino)ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate

C145H238N10O68P- — CID 162290386

IUPACmethyl 6-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]hexyl phosphate;trans-dimethyl (1S,4S)-4-[[(3S,4S,6S)-6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-bis(methoxycarbonyl)-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[2-(heptanoylamino)ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate
SMILESCCCCCCC(=O)NCCOc1cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCO[C@H]2OC(CO[C@H]3CC(C(=O)OC)[C@@H](C(=O)OC)CC3O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@@H](O)[C@H](O)C2O)cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCO[C@H]2OC(CO[C@H]3CC(C(=O)OC)[C@@H](C(=O)OC)CC3O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@@H](O)[C@H](O)C2O)c1.COP(=O)([O-])OCCCCCCNC(=O)CCC(=O)N1Cc2ccccc2-c2n[nH]nc2-c2ccccc21
InChIInChI=1S/C119H207N5O62.C26H32N5O6P/c1-6-7-8-9-10-95(127)120-15-22-176-82-70-80(110(142)123-13-20-154-27-31-158-35-39-162-43-47-166-51-55-170-59-63-174-67-65-172-61-57-168-53-49-164-45-41-160-37-33-156-29-25-152-18-11-96(128)121-16-23-177-116-106(138)104(136)100(132)93(185-116)78-179-87-72-83(112(144)148-2)85(114(146)150-4)74-89(87)181-118-108(140)102(134)98(130)91(76-125)183-118)69-81(71-82)111(143)124-14-21-155-28-32-159-36-40-163-44-48-167-52-56-171-60-64-175-68-66-173-62-58-169-54-50-165-46-42-161-38-34-157-30-26-153-19-12-97(129)122-17-24-178-117-107(139)105(137)101(133)94(186-117)79-180-88-73-84(113(145)149-3)86(115(147)151-5)75-90(88)182-119-109(141)103(135)99(131)92(77-126)184-119;1-36-38(34,35)37-17-9-3-2-8-16-27-23(32)14-15-24(33)31-18-19-10-4-5-11-20(19)25-26(29-30-28-25)21-12-6-7-13-22(21)31/h69-71,83-94,98-109,116-119,125-126,130-141H,6-68,72-79H2,1-5H3,(H,120,127)(H,121,128)(H,122,129)(H,123,142)(H,124,143);4-7,10-13H,2-3,8-9,14-18H2,1H3,(H,27,32)(H,34,35)(H,28,29,30)/p-1/t83?,84?,85-,86-,87-,88-,89?,90?,91?,92?,93?,94?,98+,99+,100+,101+,102-,103-,104-,105-,106?,107?,108?,109?,116-,117-,118+,119+;/m0./s1
InChIKeyWOYLGFXHFNMDLY-QMKWEGQWSA-M
MW3240.48 g/mol
LogP-4.87
Rot. Bonds125

About methyl 6-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]hexyl phosphate;trans-dimethyl (1S,4S)-4-[[(3S,4S,6S)-6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-bis(methoxycarbonyl)-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[2-(heptanoylamino)ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate

methyl 6-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]hexyl phosphate;trans-dimethyl (1S,4S)-4-[[(3S,4S,6S)-6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-bis(methoxycarbonyl)-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[2-(heptanoylamino)ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate (PubChem CID 162290386) has the molecular formula C145H238N10O68P- and a molecular weight of 3240.48 g/mol. Its IUPAC name is methyl 6-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]hexyl phosphate;trans-dimethyl (1S,4S)-4-[[(3S,4S,6S)-6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-bis(methoxycarbonyl)-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[2-(heptanoylamino)ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namemethyl 6-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]hexyl phosphate;trans-dimethyl (1S,4S)-4-[[(3S,4S,6S)-6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-bis(methoxycarbonyl)-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[2-(heptanoylamino)ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate
PubChem CID162290386
Molecular FormulaC145H238N10O68P-
Molecular Weight3240.48 g/mol
Exact Mass3238.52
IUPAC Namemethyl 6-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]hexyl phosphate;trans-dimethyl (1S,4S)-4-[[(3S,4S,6S)-6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-bis(methoxycarbonyl)-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[2-(heptanoylamino)ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate
SMILESCCCCCCC(=O)NCCOc1cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCO[C@H]2OC(CO[C@H]3CC(C(=O)OC)[C@@H](C(=O)OC)CC3O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@@H](O)[C@H](O)C2O)cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCO[C@H]2OC(CO[C@H]3CC(C(=O)OC)[C@@H](C(=O)OC)CC3O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@@H](O)[C@H](O)C2O)c1.COP(=O)([O-])OCCCCCCNC(=O)CCC(=O)N1Cc2ccccc2-c2n[nH]nc2-c2ccccc21
InChIInChI=1S/C119H207N5O62.C26H32N5O6P/c1-6-7-8-9-10-95(127)120-15-22-176-82-70-80(110(142)123-13-20-154-27-31-158-35-39-162-43-47-166-51-55-170-59-63-174-67-65-172-61-57-168-53-49-164-45-41-160-37-33-156-29-25-152-18-11-96(128)121-16-23-177-116-106(138)104(136)100(132)93(185-116)78-179-87-72-83(112(144)148-2)85(114(146)150-4)74-89(87)181-118-108(140)102(134)98(130)91(76-125)183-118)69-81(71-82)111(143)124-14-21-155-28-32-159-36-40-163-44-48-167-52-56-171-60-64-175-68-66-173-62-58-169-54-50-165-46-42-161-38-34-157-30-26-153-19-12-97(129)122-17-24-178-117-107(139)105(137)101(133)94(186-117)79-180-88-73-84(113(145)149-3)86(115(147)151-5)75-90(88)182-119-109(141)103(135)99(131)92(77-126)184-119;1-36-38(34,35)37-17-9-3-2-8-16-27-23(32)14-15-24(33)31-18-19-10-4-5-11-20(19)25-26(29-30-28-25)21-12-6-7-13-22(21)31/h69-71,83-94,98-109,116-119,125-126,130-141H,6-68,72-79H2,1-5H3,(H,120,127)(H,121,128)(H,122,129)(H,123,142)(H,124,143);4-7,10-13H,2-3,8-9,14-18H2,1H3,(H,27,32)(H,34,35)(H,28,29,30)/p-1/t83?,84?,85-,86-,87-,88-,89?,90?,91?,92?,93?,94?,98+,99+,100+,101+,102-,103-,104-,105-,106?,107?,108?,109?,116-,117-,118+,119+;/m0./s1
InChIKeyWOYLGFXHFNMDLY-QMKWEGQWSA-M
XLogP-4.87
TPSA1006.54 Ų
H-Bond Donors21
H-Bond Acceptors70
Rotatable Bonds125
Heavy Atoms224
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003240.48
LogP ≤ 5-4.87
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1070

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl 6-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]hexyl phosphate;trans-dimethyl (1S,4S)-4-[[(3S,4S,6S)-6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-bis(methoxycarbonyl)-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[2-(heptanoylamino)ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[1,3-bis[3-oxo-3-(propylamino)propoxy]propan-2-yl]heptanamide;methane;N-[6-[methoxy(oxido)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide
CID 161336358
N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide
CID 170930390
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
N-[6-[hydroxy(prop-2-enoxy)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide
CID 138730036
3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-dimethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-8-oxooctanoyl]-N-[9-[(2S,4R,5S)-6-[(1S,4S)-4,5-dimethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxononyl]benzamide
CID 161150511
3-N-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-[4-[6-[hydroxy(methoxy)phosphinothioyl]oxyhexylamino]-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1-N,5-N-bis(2-hydroxyethyl)benzene-1,3,5-tricarboxamide
CID 176755042
13-[[3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-(5-carboxypentylamino)-8-oxooctanoyl]benzoyl]amino]-8-oxotridecanoic acid;3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-dimethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-8-oxooctanoyl]-N-[9-[(2S,4R,5S)-6-[(1S,4S)-4,5-dimethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxononyl]benzamide;tris(carbon dioxide)
CID 161150509
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
(2S)-N-ethyl-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide
CID 155741391
3,4,5-tridodecoxy-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]benzamide
CID 101153186
2-[13-[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethyl heptanoate
CID 158636047
N-[2-[2-[2-[2-[2-oxo-2-[2-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentacosanamide
CID 71571685

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]hexyl phosphate;trans-dimethyl (1S,4S)-4-[[(3S,4S,6S)-6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-bis(methoxycarbonyl)-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[2-(heptanoylamino)ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate?
The IUPAC name of methyl 6-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]hexyl phosphate;trans-dimethyl (1S,4S)-4-[[(3S,4S,6S)-6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-bis(methoxycarbonyl)-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[2-(heptanoylamino)ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate (CID 162290386) is methyl 6-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]hexyl phosphate;trans-dimethyl (1S,4S)-4-[[(3S,4S,6S)-6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-bis(methoxycarbonyl)-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[2-(heptanoylamino)ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate.
What is the SMILES notation for methyl 6-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]hexyl phosphate;trans-dimethyl (1S,4S)-4-[[(3S,4S,6S)-6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-bis(methoxycarbonyl)-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[2-(heptanoylamino)ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate?
The canonical SMILES for methyl 6-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]hexyl phosphate;trans-dimethyl (1S,4S)-4-[[(3S,4S,6S)-6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-bis(methoxycarbonyl)-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[2-(heptanoylamino)ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate is CCCCCCC(=O)NCCOc1cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCO[C@H]2OC(CO[C@H]3CC(C(=O)OC)[C@@H](C(=O)OC)CC3O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@@H](O)[C@H](O)C2O)cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCO[C@H]2OC(CO[C@H]3CC(C(=O)OC)[C@@H](C(=O)OC)CC3O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@@H](O)[C@H](O)C2O)c1.COP(=O)([O-])OCCCCCCNC(=O)CCC(=O)N1Cc2ccccc2-c2n[nH]nc2-c2ccccc21.
What is the InChIKey of methyl 6-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]hexyl phosphate;trans-dimethyl (1S,4S)-4-[[(3S,4S,6S)-6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-bis(methoxycarbonyl)-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[2-(heptanoylamino)ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate?
The InChIKey is WOYLGFXHFNMDLY-QMKWEGQWSA-M. The full InChI is InChI=1S/C119H207N5O62.C26H32N5O6P/c1-6-7-8-9-10-95(127)120-15-22-176-82-70-80(110(142)123-13-20-154-27-31-158-35-39-162-43-47-166-51-55-170-59-63-174-67-65-172-61-57-168-53-49-164-45-41-160-37-33-156-29-25-152-18-11-96(128)121-16-23-177-116-106(138)104(136)100(132)93(185-116)78-179-87-72-83(112(144)148-2)85(114(146)150-4)74-89(87)181-118-108(140)102(134)98(130)91(76-125)183-118)69-81(71-82)111(143)124-14-21-155-28-32-159-36-40-163-44-48-167-52-56-171-60-64-175-68-66-173-62-58-169-54-50-165-46-42-161-38-34-157-30-26-153-19-12-97(129)122-17-24-178-117-107(139)105(137)101(133)94(186-117)79-180-88-73-84(113(145)149-3)86(115(147)151-5)75-90(88)182-119-109(141)103(135)99(131)92(77-126)184-119;1-36-38(34,35)37-17-9-3-2-8-16-27-23(32)14-15-24(33)31-18-19-10-4-5-11-20(19)25-26(29-30-28-25)21-12-6-7-13-22(21)31/h69-71,83-94,98-109,116-119,125-126,130-141H,6-68,72-79H2,1-5H3,(H,120,127)(H,121,128)(H,122,129)(H,123,142)(H,124,143);4-7,10-13H,2-3,8-9,14-18H2,1H3,(H,27,32)(H,34,35)(H,28,29,30)/p-1/t83?,84?,85-,86-,87-,88-,89?,90?,91?,92?,93?,94?,98+,99+,100+,101+,102-,103-,104-,105-,106?,107?,108?,109?,116-,117-,118+,119+;/m0./s1.
What are the key properties of methyl 6-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]hexyl phosphate;trans-dimethyl (1S,4S)-4-[[(3S,4S,6S)-6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-bis(methoxycarbonyl)-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[2-(heptanoylamino)ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate?
methyl 6-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]hexyl phosphate;trans-dimethyl (1S,4S)-4-[[(3S,4S,6S)-6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-bis(methoxycarbonyl)-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[2-(heptanoylamino)ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate has a molecular weight of 3240.48 g/mol, XLogP of -4.87, 125 rotatable bonds, 21 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]hexyl phosphate;trans-dimethyl (1S,4S)-4-[[(3S,4S,6S)-6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-bis(methoxycarbonyl)-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[2-(heptanoylamino)ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 162290386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).