2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide;[(3R,5S)-1-[4-[[2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-4-oxononanoyl]amino]butanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate;ethane

C165H294N12O62 — CID 159244980

IUPAC2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide;[(3R,5S)-1-[4-[[2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-4-oxononanoyl]amino]butanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate;ethane
SMILESCC.CC.COC[C@@H]1C[C@@H](O)CN1C(=O)CCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)NC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.COC[C@@H]1C[C@@H](OC(=O)CCC(C)=O)CN1C(=O)CCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)NC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
InChIInChI=1S/C83H144N6O32.C78H138N6O30.2C2H6/c1-49(94)30-31-69(101)117-58-42-56(48-112-6)89(43-58)68(100)29-21-35-87-79(111)55(41-60(96)59(88-67(99)28-13-20-39-116-83-53(5)73(105)77(109)64(47-93)121-83)25-9-16-33-85-66(98)27-12-19-38-115-82-52(4)72(104)76(108)63(46-92)120-82)23-8-15-34-86-78(110)54(40-57(95)24-10-17-36-113-80-50(2)70(102)74(106)61(44-90)118-80)22-7-14-32-84-65(97)26-11-18-37-114-81-51(3)71(103)75(107)62(45-91)119-81;1-46-65(96)69(100)57(41-85)111-75(46)107-33-16-9-23-53(89)37-50(21-6-13-29-79-61(92)25-10-17-34-108-76-47(2)66(97)70(101)58(42-86)112-76)73(104)81-31-14-7-22-51(74(105)82-32-20-28-64(95)84-40-54(90)39-52(84)45-106-5)38-56(91)55(83-63(94)27-12-19-36-110-78-49(4)68(99)72(103)60(44-88)114-78)24-8-15-30-80-62(93)26-11-18-35-109-77-48(3)67(98)71(102)59(43-87)113-77;2*1-2/h50-56,58-59,61-64,70-77,80-83,90-93,102-109H,7-48H2,1-6H3,(H,84,97)(H,85,98)(H,86,110)(H,87,111)(H,88,99);46-52,54-55,57-60,65-72,75-78,85-88,90,96-103H,6-45H2,1-5H3,(H,79,92)(H,80,93)(H,81,104)(H,82,105)(H,83,94);2*1-2H3/t50?,51?,52?,53?,54?,55?,56-,58+,59?,61?,62?,63?,64?,70+,71+,72+,73+,74-,75-,76-,77-,80+,81+,82+,83+;46?,47?,48?,49?,50?,51?,52-,54+,55?,57?,58?,59?,60?,65+,66+,67+,68+,69-,70-,71-,72-,75+,76+,77+,78+;;/m00../s1
InChIKeyKUOKHKFESVFYSJ-LRFJDCTDSA-N
MW3438.19 g/mol
LogP-0.96
Rot. Bonds118

About 2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide;[(3R,5S)-1-[4-[[2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-4-oxononanoyl]amino]butanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate;ethane

2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide;[(3R,5S)-1-[4-[[2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-4-oxononanoyl]amino]butanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate;ethane (PubChem CID 159244980) has the molecular formula C165H294N12O62 and a molecular weight of 3438.19 g/mol. Its IUPAC name is 2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide;[(3R,5S)-1-[4-[[2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-4-oxononanoyl]amino]butanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate;ethane.

Molecular Properties

Compound Name2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide;[(3R,5S)-1-[4-[[2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-4-oxononanoyl]amino]butanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate;ethane
PubChem CID159244980
Molecular FormulaC165H294N12O62
Molecular Weight3438.19 g/mol
Exact Mass3436.02
IUPAC Name2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide;[(3R,5S)-1-[4-[[2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-4-oxononanoyl]amino]butanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate;ethane
SMILESCC.CC.COC[C@@H]1C[C@@H](O)CN1C(=O)CCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)NC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.COC[C@@H]1C[C@@H](OC(=O)CCC(C)=O)CN1C(=O)CCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)NC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
InChIInChI=1S/C83H144N6O32.C78H138N6O30.2C2H6/c1-49(94)30-31-69(101)117-58-42-56(48-112-6)89(43-58)68(100)29-21-35-87-79(111)55(41-60(96)59(88-67(99)28-13-20-39-116-83-53(5)73(105)77(109)64(47-93)121-83)25-9-16-33-85-66(98)27-12-19-38-115-82-52(4)72(104)76(108)63(46-92)120-82)23-8-15-34-86-78(110)54(40-57(95)24-10-17-36-113-80-50(2)70(102)74(106)61(44-90)118-80)22-7-14-32-84-65(97)26-11-18-37-114-81-51(3)71(103)75(107)62(45-91)119-81;1-46-65(96)69(100)57(41-85)111-75(46)107-33-16-9-23-53(89)37-50(21-6-13-29-79-61(92)25-10-17-34-108-76-47(2)66(97)70(101)58(42-86)112-76)73(104)81-31-14-7-22-51(74(105)82-32-20-28-64(95)84-40-54(90)39-52(84)45-106-5)38-56(91)55(83-63(94)27-12-19-36-110-78-49(4)68(99)72(103)60(44-88)114-78)24-8-15-30-80-62(93)26-11-18-35-109-77-48(3)67(98)71(102)59(43-87)113-77;2*1-2/h50-56,58-59,61-64,70-77,80-83,90-93,102-109H,7-48H2,1-6H3,(H,84,97)(H,85,98)(H,86,110)(H,87,111)(H,88,99);46-52,54-55,57-60,65-72,75-78,85-88,90,96-103H,6-45H2,1-5H3,(H,79,92)(H,80,93)(H,81,104)(H,82,105)(H,83,94);2*1-2H3/t50?,51?,52?,53?,54?,55?,56-,58+,59?,61?,62?,63?,64?,70+,71+,72+,73+,74-,75-,76-,77-,80+,81+,82+,83+;46?,47?,48?,49?,50?,51?,52-,54+,55?,57?,58?,59?,60?,65+,66+,67+,68+,69-,70-,71-,72-,75+,76+,77+,78+;;/m00../s1
InChIKeyKUOKHKFESVFYSJ-LRFJDCTDSA-N
XLogP-0.96
TPSA1115.16 Ų
H-Bond Donors35
H-Bond Acceptors62
Rotatable Bonds118
Heavy Atoms239
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003438.19
LogP ≤ 5-0.96
H-Bond Donors ≤ 535
H-Bond Acceptors ≤ 1062

Analyze 2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide;[(3R,5S)-1-[4-[[2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-4-oxononanoyl]amino]butanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate;ethane with MolForge

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Related Compounds

[(3R,4R,6R)-6-[11-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-7-[[8,12-bis[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-5-[[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]carbamoyl]-7-oxododecyl]carbamoyl]-5-oxoundecoxy]-3,4-dihydroxy-5-methyloxan-2-yl]methyl acetate
CID 158631865
[(3R,5S)-1-[6-[[2-[4-[[2-[4-[6-[(2S,4R,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]hexanoylamino]butyl]-8-[(2S,4R,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2S,4R,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-4-oxononanoyl]amino]hexanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate
CID 158624990
2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide
CID 149172133
[6-[6-[[1,12-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-8-[[6-(3-methoxypropylamino)-6-oxohexyl]carbamoyl]-6-oxododecan-5-yl]amino]-6-oxohexoxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl] acetate
CID 159717673
(2S)-N-[6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-2,6-bis[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide;yttrium
CID 164974505
6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 167567681
(9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide
CID 157057143
6-aminohexyl methyl hydrogen phosphate;5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[6-(3-methoxypropylamino)-6-oxohexyl]-4-oxononanamide;ethane;methane
CID 158590063
(2S)-N-[6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]-2-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide;yttrium
CID 165022813
2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide
CID 165000939
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-8-methyl-6-oxononan-5-yl]hexanamide
CID 158665105
N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropanamide;2-methylpropane
CID 161212856

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide;[(3R,5S)-1-[4-[[2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-4-oxononanoyl]amino]butanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate;ethane?
The IUPAC name of 2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide;[(3R,5S)-1-[4-[[2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-4-oxononanoyl]amino]butanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate;ethane (CID 159244980) is 2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide;[(3R,5S)-1-[4-[[2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-4-oxononanoyl]amino]butanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate;ethane.
What is the SMILES notation for 2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide;[(3R,5S)-1-[4-[[2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-4-oxononanoyl]amino]butanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate;ethane?
The canonical SMILES for 2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide;[(3R,5S)-1-[4-[[2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-4-oxononanoyl]amino]butanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate;ethane is CC.CC.COC[C@@H]1C[C@@H](O)CN1C(=O)CCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)NC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.COC[C@@H]1C[C@@H](OC(=O)CCC(C)=O)CN1C(=O)CCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)NC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.
What is the InChIKey of 2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide;[(3R,5S)-1-[4-[[2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-4-oxononanoyl]amino]butanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate;ethane?
The InChIKey is KUOKHKFESVFYSJ-LRFJDCTDSA-N. The full InChI is InChI=1S/C83H144N6O32.C78H138N6O30.2C2H6/c1-49(94)30-31-69(101)117-58-42-56(48-112-6)89(43-58)68(100)29-21-35-87-79(111)55(41-60(96)59(88-67(99)28-13-20-39-116-83-53(5)73(105)77(109)64(47-93)121-83)25-9-16-33-85-66(98)27-12-19-38-115-82-52(4)72(104)76(108)63(46-92)120-82)23-8-15-34-86-78(110)54(40-57(95)24-10-17-36-113-80-50(2)70(102)74(106)61(44-90)118-80)22-7-14-32-84-65(97)26-11-18-37-114-81-51(3)71(103)75(107)62(45-91)119-81;1-46-65(96)69(100)57(41-85)111-75(46)107-33-16-9-23-53(89)37-50(21-6-13-29-79-61(92)25-10-17-34-108-76-47(2)66(97)70(101)58(42-86)112-76)73(104)81-31-14-7-22-51(74(105)82-32-20-28-64(95)84-40-54(90)39-52(84)45-106-5)38-56(91)55(83-63(94)27-12-19-36-110-78-49(4)68(99)72(103)60(44-88)114-78)24-8-15-30-80-62(93)26-11-18-35-109-77-48(3)67(98)71(102)59(43-87)113-77;2*1-2/h50-56,58-59,61-64,70-77,80-83,90-93,102-109H,7-48H2,1-6H3,(H,84,97)(H,85,98)(H,86,110)(H,87,111)(H,88,99);46-52,54-55,57-60,65-72,75-78,85-88,90,96-103H,6-45H2,1-5H3,(H,79,92)(H,80,93)(H,81,104)(H,82,105)(H,83,94);2*1-2H3/t50?,51?,52?,53?,54?,55?,56-,58+,59?,61?,62?,63?,64?,70+,71+,72+,73+,74-,75-,76-,77-,80+,81+,82+,83+;46?,47?,48?,49?,50?,51?,52-,54+,55?,57?,58?,59?,60?,65+,66+,67+,68+,69-,70-,71-,72-,75+,76+,77+,78+;;/m00../s1.
What are the key properties of 2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide;[(3R,5S)-1-[4-[[2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-4-oxononanoyl]amino]butanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate;ethane?
2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide;[(3R,5S)-1-[4-[[2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-4-oxononanoyl]amino]butanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate;ethane has a molecular weight of 3438.19 g/mol, XLogP of -0.96, 118 rotatable bonds, 35 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide;[(3R,5S)-1-[4-[[2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-4-oxononanoyl]amino]butanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate;ethane is sourced from PubChem (CID 159244980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).