methyl 6-[6-[2-[6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methoxycarbonyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

C28H47NO23 — CID 122579252

IUPACmethyl 6-[6-[2-[6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methoxycarbonyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCOC(=O)C1OC(OC2C(CO)OC(OC3C(O)C(OC4C(CO)OC(OCCN)C(O)C4O)OC(C(=O)OC)C3O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C28H47NO23/c1-43-23(41)21-10(33)9(32)13(36)27(51-21)48-19-8(6-31)47-26(15(38)12(19)35)50-20-16(39)22(24(42)44-2)52-28(17(20)40)49-18-7(5-30)46-25(45-4-3-29)14(37)11(18)34/h7-22,25-28,30-40H,3-6,29H2,1-2H3
InChIKeyOHGJWILMQICJIP-UHFFFAOYSA-N
MW765.67 g/mol
LogP-9.40
Rot. Bonds13

About methyl 6-[6-[2-[6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methoxycarbonyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

methyl 6-[6-[2-[6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methoxycarbonyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 122579252) has the molecular formula C28H47NO23 and a molecular weight of 765.67 g/mol. Its IUPAC name is methyl 6-[6-[2-[6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methoxycarbonyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[6-[2-[6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methoxycarbonyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID122579252
Molecular FormulaC28H47NO23
Molecular Weight765.67 g/mol
Exact Mass765.25
IUPAC Namemethyl 6-[6-[2-[6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methoxycarbonyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCOC(=O)C1OC(OC2C(CO)OC(OC3C(O)C(OC4C(CO)OC(OCCN)C(O)C4O)OC(C(=O)OC)C3O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C28H47NO23/c1-43-23(41)21-10(33)9(32)13(36)27(51-21)48-19-8(6-31)47-26(15(38)12(19)35)50-20-16(39)22(24(42)44-2)52-28(17(20)40)49-18-7(5-30)46-25(45-4-3-29)14(37)11(18)34/h7-22,25-28,30-40H,3-6,29H2,1-2H3
InChIKeyOHGJWILMQICJIP-UHFFFAOYSA-N
XLogP-9.40
TPSA374.99 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.67
LogP ≤ 5-9.40
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Analyze methyl 6-[6-[2-[6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methoxycarbonyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-(aminomethoxy)-4-[5-[3,5-dihydroxy-6-methoxycarbonyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylate
CID 122579184
(3S,6R)-6-[(3S,6R)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 130360365
(3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6S)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 153419871
(3S,5S,6R)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6S)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 118984323
(3S,4S,6R)-6-[(3S,4R,6S)-6-[(2R,4S,5S)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 122579215
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118981773
methyl (2S,3S,4S,5R)-3,4,6-trihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CID 91858395
(2R,4S,5S)-2-[(2R,4S,5R)-2-[(2R,4S,5R)-2-[(2R,4S,5S)-2-[(2R,4S,5R)-2-[(2S,4S,5R)-2-(2-aminoethoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162496104
(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-(2-aminoethoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102277240
(2S,4S,5S)-2-[(2R,4S,5S)-2-[(2R,4S,5S)-2-[(2S,4S,5R)-2-[(2R,4S,5S)-2-[(2S,4S,5S)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162496110
(2S,3S,4S,5R)-6-[(2S,3R,4S,5R)-2-carboxy-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91853371
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methoxyethoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102281442

Frequently Asked Questions

What is the IUPAC name of methyl 6-[6-[2-[6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methoxycarbonyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of methyl 6-[6-[2-[6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methoxycarbonyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 122579252) is methyl 6-[6-[2-[6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methoxycarbonyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for methyl 6-[6-[2-[6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methoxycarbonyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for methyl 6-[6-[2-[6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methoxycarbonyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is COC(=O)C1OC(OC2C(CO)OC(OC3C(O)C(OC4C(CO)OC(OCCN)C(O)C4O)OC(C(=O)OC)C3O)C(O)C2O)C(O)C(O)C1O.
What is the InChIKey of methyl 6-[6-[2-[6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methoxycarbonyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is OHGJWILMQICJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO23/c1-43-23(41)21-10(33)9(32)13(36)27(51-21)48-19-8(6-31)47-26(15(38)12(19)35)50-20-16(39)22(24(42)44-2)52-28(17(20)40)49-18-7(5-30)46-25(45-4-3-29)14(37)11(18)34/h7-22,25-28,30-40H,3-6,29H2,1-2H3.
What are the key properties of methyl 6-[6-[2-[6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methoxycarbonyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
methyl 6-[6-[2-[6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methoxycarbonyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 765.67 g/mol, XLogP of -9.40, 13 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[6-[2-[6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methoxycarbonyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 122579252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).