N-[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-3-[2-[[(3R)-6-[6-[6-[[2-[[2-[[2-[[5-[5-[(5R)-5-[[2-[3-[[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-3-oxopropyl]-3,4-dioxocyclobuten-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]acetyl]amino]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4-dioxocyclobuten-1-yl]propanamide

C130H212N10O64 — CID 159435740

IUPACN-[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-3-[2-[[(3R)-6-[6-[6-[[2-[[2-[[2-[[5-[5-[(5R)-5-[[2-[3-[[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-3-oxopropyl]-3,4-dioxocyclobuten-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]acetyl]amino]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4-dioxocyclobuten-1-yl]propanamide
SMILESCOCC1OC(NC(=O)CCc2c(N[C@@H]3C(C)OC(OC4C(COC)OC(OC5C(COC)OC(NC(=O)CNc6c(NCC(=O)NC7OC(COC)C(OC8OC(COC)C(OC9OC(C)[C@@H](Nc%10c(CCC(=O)NC%11OC(COC)C(OC%12OC(COC)C(OC%13OC(C)[C@@H](NC(C)=O)C(OC)C%13OC)C(OC)C%12OC)C(OC)C%11OC)c(=O)c%10=O)C(OC)C9OC)C(OC)C8OC)C(OC)C7OC)c(=O)c6=O)C(OC)C5OC)C(OC)C4OC)C(OC)C3OC)c(=O)c2=O)C(OC)C(OC)C1OC1OC(COC)C(OC2OC(C)[C@@H](NC(C)=O)C(OC)C2OC)C(OC)C1OC
InChIInChI=1S/C130H212N10O64/c1-53-73(133-57(5)141)95(161-15)111(177-31)123(185-53)197-91-65(49-157-11)193-127(115(181-35)103(91)169-23)201-87-61(45-153-7)189-119(107(173-27)99(87)165-19)135-69(143)41-39-59-77(83(149)81(59)147)139-75-55(3)187-125(113(179-33)97(75)163-17)199-93-67(51-159-13)195-129(117(183-37)105(93)171-25)203-89-63(47-155-9)191-121(109(175-29)101(89)167-21)137-71(145)43-131-79-80(86(152)85(79)151)132-44-72(146)138-122-110(176-30)102(168-22)90(64(192-122)48-156-10)204-130-118(184-38)106(172-26)94(68(196-130)52-160-14)200-126-114(180-34)98(164-18)76(56(4)188-126)140-78-60(82(148)84(78)150)40-42-70(144)136-120-108(174-28)100(166-20)88(62(190-120)46-154-8)202-128-116(182-36)104(170-24)92(66(194-128)50-158-12)198-124-112(178-32)96(162-16)74(54(2)186-124)134-58(6)142/h53-56,61-68,73-76,87-132,139-140H,39-52H2,1-38H3,(H,133,141)(H,134,142)(H,135,143)(H,136,144)(H,137,145)(H,138,146)/t53?,54?,55?,56?,61?,62?,63?,64?,65?,66?,67?,68?,73-,74-,75-,76-,87?,88?,89?,90?,91?,92?,93?,94?,95?,96?,97?,98?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109?,110?,111?,112?,113?,114?,115?,116?,117?,118?,119?,120?,121?,122?,123?,124?,125?,126?,127?,128?,129?,130?/m1/s1
InChIKeyXYOICTHBRPMPRM-RGDGGBPGSA-N
MW2939.13 g/mol
LogP-7.01
Rot. Bonds78

About N-[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-3-[2-[[(3R)-6-[6-[6-[[2-[[2-[[2-[[5-[5-[(5R)-5-[[2-[3-[[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-3-oxopropyl]-3,4-dioxocyclobuten-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]acetyl]amino]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4-dioxocyclobuten-1-yl]propanamide

N-[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-3-[2-[[(3R)-6-[6-[6-[[2-[[2-[[2-[[5-[5-[(5R)-5-[[2-[3-[[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-3-oxopropyl]-3,4-dioxocyclobuten-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]acetyl]amino]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4-dioxocyclobuten-1-yl]propanamide (PubChem CID 159435740) has the molecular formula C130H212N10O64 and a molecular weight of 2939.13 g/mol. Its IUPAC name is N-[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-3-[2-[[(3R)-6-[6-[6-[[2-[[2-[[2-[[5-[5-[(5R)-5-[[2-[3-[[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-3-oxopropyl]-3,4-dioxocyclobuten-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]acetyl]amino]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4-dioxocyclobuten-1-yl]propanamide.

Molecular Properties

Compound NameN-[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-3-[2-[[(3R)-6-[6-[6-[[2-[[2-[[2-[[5-[5-[(5R)-5-[[2-[3-[[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-3-oxopropyl]-3,4-dioxocyclobuten-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]acetyl]amino]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4-dioxocyclobuten-1-yl]propanamide
PubChem CID159435740
Molecular FormulaC130H212N10O64
Molecular Weight2939.13 g/mol
Exact Mass2937.36
IUPAC NameN-[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-3-[2-[[(3R)-6-[6-[6-[[2-[[2-[[2-[[5-[5-[(5R)-5-[[2-[3-[[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-3-oxopropyl]-3,4-dioxocyclobuten-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]acetyl]amino]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4-dioxocyclobuten-1-yl]propanamide
SMILESCOCC1OC(NC(=O)CCc2c(N[C@@H]3C(C)OC(OC4C(COC)OC(OC5C(COC)OC(NC(=O)CNc6c(NCC(=O)NC7OC(COC)C(OC8OC(COC)C(OC9OC(C)[C@@H](Nc%10c(CCC(=O)NC%11OC(COC)C(OC%12OC(COC)C(OC%13OC(C)[C@@H](NC(C)=O)C(OC)C%13OC)C(OC)C%12OC)C(OC)C%11OC)c(=O)c%10=O)C(OC)C9OC)C(OC)C8OC)C(OC)C7OC)c(=O)c6=O)C(OC)C5OC)C(OC)C4OC)C(OC)C3OC)c(=O)c2=O)C(OC)C(OC)C1OC1OC(COC)C(OC2OC(C)[C@@H](NC(C)=O)C(OC)C2OC)C(OC)C1OC
InChIInChI=1S/C130H212N10O64/c1-53-73(133-57(5)141)95(161-15)111(177-31)123(185-53)197-91-65(49-157-11)193-127(115(181-35)103(91)169-23)201-87-61(45-153-7)189-119(107(173-27)99(87)165-19)135-69(143)41-39-59-77(83(149)81(59)147)139-75-55(3)187-125(113(179-33)97(75)163-17)199-93-67(51-159-13)195-129(117(183-37)105(93)171-25)203-89-63(47-155-9)191-121(109(175-29)101(89)167-21)137-71(145)43-131-79-80(86(152)85(79)151)132-44-72(146)138-122-110(176-30)102(168-22)90(64(192-122)48-156-10)204-130-118(184-38)106(172-26)94(68(196-130)52-160-14)200-126-114(180-34)98(164-18)76(56(4)188-126)140-78-60(82(148)84(78)150)40-42-70(144)136-120-108(174-28)100(166-20)88(62(190-120)46-154-8)202-128-116(182-36)104(170-24)92(66(194-128)50-158-12)198-124-112(178-32)96(162-16)74(54(2)186-124)134-58(6)142/h53-56,61-68,73-76,87-132,139-140H,39-52H2,1-38H3,(H,133,141)(H,134,142)(H,135,143)(H,136,144)(H,137,145)(H,138,146)/t53?,54?,55?,56?,61?,62?,63?,64?,65?,66?,67?,68?,73-,74-,75-,76-,87?,88?,89?,90?,91?,92?,93?,94?,95?,96?,97?,98?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109?,110?,111?,112?,113?,114?,115?,116?,117?,118?,119?,120?,121?,122?,123?,124?,125?,126?,127?,128?,129?,130?/m1/s1
InChIKeyXYOICTHBRPMPRM-RGDGGBPGSA-N
XLogP-7.01
TPSA805.10 Ų
H-Bond Donors10
H-Bond Acceptors68
Rotatable Bonds78
Heavy Atoms204
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002939.13
LogP ≤ 5-7.01
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1068

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-3-[2-[[(3R)-6-[6-[6-[[2-[[2-[[2-[[5-[5-[(5R)-5-[[2-[3-[[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-3-oxopropyl]-3,4-dioxocyclobuten-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]acetyl]amino]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4-dioxocyclobuten-1-yl]propanamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-3-[2-[[(3R)-6-[6-[6-[[2-[[2-[[2-[[5-[5-[(5R)-5-[[2-[3-[[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-3-oxopropyl]-3,4-dioxocyclobuten-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]acetyl]amino]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4-dioxocyclobuten-1-yl]propanamide?
The IUPAC name of N-[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-3-[2-[[(3R)-6-[6-[6-[[2-[[2-[[2-[[5-[5-[(5R)-5-[[2-[3-[[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-3-oxopropyl]-3,4-dioxocyclobuten-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]acetyl]amino]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4-dioxocyclobuten-1-yl]propanamide (CID 159435740) is N-[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-3-[2-[[(3R)-6-[6-[6-[[2-[[2-[[2-[[5-[5-[(5R)-5-[[2-[3-[[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-3-oxopropyl]-3,4-dioxocyclobuten-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]acetyl]amino]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4-dioxocyclobuten-1-yl]propanamide.
What is the SMILES notation for N-[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-3-[2-[[(3R)-6-[6-[6-[[2-[[2-[[2-[[5-[5-[(5R)-5-[[2-[3-[[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-3-oxopropyl]-3,4-dioxocyclobuten-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]acetyl]amino]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4-dioxocyclobuten-1-yl]propanamide?
The canonical SMILES for N-[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-3-[2-[[(3R)-6-[6-[6-[[2-[[2-[[2-[[5-[5-[(5R)-5-[[2-[3-[[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-3-oxopropyl]-3,4-dioxocyclobuten-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]acetyl]amino]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4-dioxocyclobuten-1-yl]propanamide is COCC1OC(NC(=O)CCc2c(N[C@@H]3C(C)OC(OC4C(COC)OC(OC5C(COC)OC(NC(=O)CNc6c(NCC(=O)NC7OC(COC)C(OC8OC(COC)C(OC9OC(C)[C@@H](Nc%10c(CCC(=O)NC%11OC(COC)C(OC%12OC(COC)C(OC%13OC(C)[C@@H](NC(C)=O)C(OC)C%13OC)C(OC)C%12OC)C(OC)C%11OC)c(=O)c%10=O)C(OC)C9OC)C(OC)C8OC)C(OC)C7OC)c(=O)c6=O)C(OC)C5OC)C(OC)C4OC)C(OC)C3OC)c(=O)c2=O)C(OC)C(OC)C1OC1OC(COC)C(OC2OC(C)[C@@H](NC(C)=O)C(OC)C2OC)C(OC)C1OC.
What is the InChIKey of N-[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-3-[2-[[(3R)-6-[6-[6-[[2-[[2-[[2-[[5-[5-[(5R)-5-[[2-[3-[[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-3-oxopropyl]-3,4-dioxocyclobuten-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]acetyl]amino]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4-dioxocyclobuten-1-yl]propanamide?
The InChIKey is XYOICTHBRPMPRM-RGDGGBPGSA-N. The full InChI is InChI=1S/C130H212N10O64/c1-53-73(133-57(5)141)95(161-15)111(177-31)123(185-53)197-91-65(49-157-11)193-127(115(181-35)103(91)169-23)201-87-61(45-153-7)189-119(107(173-27)99(87)165-19)135-69(143)41-39-59-77(83(149)81(59)147)139-75-55(3)187-125(113(179-33)97(75)163-17)199-93-67(51-159-13)195-129(117(183-37)105(93)171-25)203-89-63(47-155-9)191-121(109(175-29)101(89)167-21)137-71(145)43-131-79-80(86(152)85(79)151)132-44-72(146)138-122-110(176-30)102(168-22)90(64(192-122)48-156-10)204-130-118(184-38)106(172-26)94(68(196-130)52-160-14)200-126-114(180-34)98(164-18)76(56(4)188-126)140-78-60(82(148)84(78)150)40-42-70(144)136-120-108(174-28)100(166-20)88(62(190-120)46-154-8)202-128-116(182-36)104(170-24)92(66(194-128)50-158-12)198-124-112(178-32)96(162-16)74(54(2)186-124)134-58(6)142/h53-56,61-68,73-76,87-132,139-140H,39-52H2,1-38H3,(H,133,141)(H,134,142)(H,135,143)(H,136,144)(H,137,145)(H,138,146)/t53?,54?,55?,56?,61?,62?,63?,64?,65?,66?,67?,68?,73-,74-,75-,76-,87?,88?,89?,90?,91?,92?,93?,94?,95?,96?,97?,98?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109?,110?,111?,112?,113?,114?,115?,116?,117?,118?,119?,120?,121?,122?,123?,124?,125?,126?,127?,128?,129?,130?/m1/s1.
What are the key properties of N-[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-3-[2-[[(3R)-6-[6-[6-[[2-[[2-[[2-[[5-[5-[(5R)-5-[[2-[3-[[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-3-oxopropyl]-3,4-dioxocyclobuten-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]acetyl]amino]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4-dioxocyclobuten-1-yl]propanamide?
N-[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-3-[2-[[(3R)-6-[6-[6-[[2-[[2-[[2-[[5-[5-[(5R)-5-[[2-[3-[[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-3-oxopropyl]-3,4-dioxocyclobuten-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]acetyl]amino]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4-dioxocyclobuten-1-yl]propanamide has a molecular weight of 2939.13 g/mol, XLogP of -7.01, 78 rotatable bonds, 10 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-3-[2-[[(3R)-6-[6-[6-[[2-[[2-[[2-[[5-[5-[(5R)-5-[[2-[3-[[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-3-oxopropyl]-3,4-dioxocyclobuten-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]acetyl]amino]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4-dioxocyclobuten-1-yl]propanamide is sourced from PubChem (CID 159435740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).