methyl (2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-(5-aminopentylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate

C122H224N22O67 — CID 158005955

IUPACmethyl (2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-(5-aminopentylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate
SMILESCOC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCN
InChIInChI=1S/C122H224N22O67/c1-211-122(210)100(188)78(166)77(165)99(187)121(209)144-56-34-12-33-55-143-120(208)98(186)76(164)75(163)97(185)119(207)142-54-32-11-31-53-141-118(206)96(184)74(162)73(161)95(183)117(205)140-52-30-10-29-51-139-116(204)94(182)72(160)71(159)93(181)115(203)138-50-28-9-27-49-137-114(202)92(180)70(158)69(157)91(179)113(201)136-48-26-8-25-47-135-112(200)90(178)68(156)67(155)89(177)111(199)134-46-24-7-23-45-133-110(198)88(176)66(154)65(153)87(175)109(197)132-44-22-6-21-43-131-108(196)86(174)64(152)63(151)85(173)107(195)130-42-20-5-19-41-129-106(194)84(172)62(150)61(149)83(171)105(193)128-40-18-4-17-39-127-104(192)82(170)60(148)59(147)81(169)103(191)126-38-16-3-15-37-125-102(190)80(168)58(146)57(145)79(167)101(189)124-36-14-2-13-35-123/h57-100,145-188H,2-56,123H2,1H3,(H,124,189)(H,125,190)(H,126,191)(H,127,192)(H,128,193)(H,129,194)(H,130,195)(H,131,196)(H,132,197)(H,133,198)(H,134,199)(H,135,200)(H,136,201)(H,137,202)(H,138,203)(H,139,204)(H,140,205)(H,141,206)(H,142,207)(H,143,208)(H,144,209)/t57-,58+,59-,60+,61-,62+,63-,64+,65-,66+,67-,68+,69-,70+,71-,72+,73-,74+,75-,76+,77-,78+,79+,80-,81+,82-,83+,84-,85+,86-,87+,88-,89+,90-,91+,92-,93+,94-,95+,96-,97+,98-,99+,100-/m1/s1
InChIKeyFEHIQJDWGROCNN-OGNMNONDSA-N
MW3071.22 g/mol
LogP-34.69
Rot. Bonds120

About methyl (2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-(5-aminopentylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate

methyl (2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-(5-aminopentylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate (PubChem CID 158005955) has the molecular formula C122H224N22O67 and a molecular weight of 3071.22 g/mol. Its IUPAC name is methyl (2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-(5-aminopentylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate.

Molecular Properties

Compound Namemethyl (2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-(5-aminopentylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate
PubChem CID158005955
Molecular FormulaC122H224N22O67
Molecular Weight3071.22 g/mol
Exact Mass3069.48
IUPAC Namemethyl (2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-(5-aminopentylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate
SMILESCOC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCN
InChIInChI=1S/C122H224N22O67/c1-211-122(210)100(188)78(166)77(165)99(187)121(209)144-56-34-12-33-55-143-120(208)98(186)76(164)75(163)97(185)119(207)142-54-32-11-31-53-141-118(206)96(184)74(162)73(161)95(183)117(205)140-52-30-10-29-51-139-116(204)94(182)72(160)71(159)93(181)115(203)138-50-28-9-27-49-137-114(202)92(180)70(158)69(157)91(179)113(201)136-48-26-8-25-47-135-112(200)90(178)68(156)67(155)89(177)111(199)134-46-24-7-23-45-133-110(198)88(176)66(154)65(153)87(175)109(197)132-44-22-6-21-43-131-108(196)86(174)64(152)63(151)85(173)107(195)130-42-20-5-19-41-129-106(194)84(172)62(150)61(149)83(171)105(193)128-40-18-4-17-39-127-104(192)82(170)60(148)59(147)81(169)103(191)126-38-16-3-15-37-125-102(190)80(168)58(146)57(145)79(167)101(189)124-36-14-2-13-35-123/h57-100,145-188H,2-56,123H2,1H3,(H,124,189)(H,125,190)(H,126,191)(H,127,192)(H,128,193)(H,129,194)(H,130,195)(H,131,196)(H,132,197)(H,133,198)(H,134,199)(H,135,200)(H,136,201)(H,137,202)(H,138,203)(H,139,204)(H,140,205)(H,141,206)(H,142,207)(H,143,208)(H,144,209)/t57-,58+,59-,60+,61-,62+,63-,64+,65-,66+,67-,68+,69-,70+,71-,72+,73-,74+,75-,76+,77-,78+,79+,80-,81+,82-,83+,84-,85+,86-,87+,88-,89+,90-,91+,92-,93+,94-,95+,96-,97+,98-,99+,100-/m1/s1
InChIKeyFEHIQJDWGROCNN-OGNMNONDSA-N
XLogP-34.69
TPSA1553.54 Ų
H-Bond Donors66
H-Bond Acceptors68
Rotatable Bonds120
Heavy Atoms211
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003071.22
LogP ≤ 5-34.69
H-Bond Donors ≤ 566
H-Bond Acceptors ≤ 1068

Analyze methyl (2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-(5-aminopentylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-(5-aminopentylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate?
The IUPAC name of methyl (2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-(5-aminopentylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate (CID 158005955) is methyl (2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-(5-aminopentylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate.
What is the SMILES notation for methyl (2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-(5-aminopentylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate?
The canonical SMILES for methyl (2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-(5-aminopentylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate is COC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCN.
What is the InChIKey of methyl (2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-(5-aminopentylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate?
The InChIKey is FEHIQJDWGROCNN-OGNMNONDSA-N. The full InChI is InChI=1S/C122H224N22O67/c1-211-122(210)100(188)78(166)77(165)99(187)121(209)144-56-34-12-33-55-143-120(208)98(186)76(164)75(163)97(185)119(207)142-54-32-11-31-53-141-118(206)96(184)74(162)73(161)95(183)117(205)140-52-30-10-29-51-139-116(204)94(182)72(160)71(159)93(181)115(203)138-50-28-9-27-49-137-114(202)92(180)70(158)69(157)91(179)113(201)136-48-26-8-25-47-135-112(200)90(178)68(156)67(155)89(177)111(199)134-46-24-7-23-45-133-110(198)88(176)66(154)65(153)87(175)109(197)132-44-22-6-21-43-131-108(196)86(174)64(152)63(151)85(173)107(195)130-42-20-5-19-41-129-106(194)84(172)62(150)61(149)83(171)105(193)128-40-18-4-17-39-127-104(192)82(170)60(148)59(147)81(169)103(191)126-38-16-3-15-37-125-102(190)80(168)58(146)57(145)79(167)101(189)124-36-14-2-13-35-123/h57-100,145-188H,2-56,123H2,1H3,(H,124,189)(H,125,190)(H,126,191)(H,127,192)(H,128,193)(H,129,194)(H,130,195)(H,131,196)(H,132,197)(H,133,198)(H,134,199)(H,135,200)(H,136,201)(H,137,202)(H,138,203)(H,139,204)(H,140,205)(H,141,206)(H,142,207)(H,143,208)(H,144,209)/t57-,58+,59-,60+,61-,62+,63-,64+,65-,66+,67-,68+,69-,70+,71-,72+,73-,74+,75-,76+,77-,78+,79+,80-,81+,82-,83+,84-,85+,86-,87+,88-,89+,90-,91+,92-,93+,94-,95+,96-,97+,98-,99+,100-/m1/s1.
What are the key properties of methyl (2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-(5-aminopentylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate?
methyl (2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-(5-aminopentylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate has a molecular weight of 3071.22 g/mol, XLogP of -34.69, 120 rotatable bonds, 66 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-(5-aminopentylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate is sourced from PubChem (CID 158005955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).