(3R,6R)-6-[(4S,7R)-7-[1-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(1-methoxyethyl)oxan-3-yl]oxyethyl]-5,6-dihydroxy-3-(hydroxymethyl)oxepan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxane-3-carbaldehyde

C25H44O16 — CID 163781490

IUPAC(3R,6R)-6-[(4S,7R)-7-[1-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(1-methoxyethyl)oxan-3-yl]oxyethyl]-5,6-dihydroxy-3-(hydroxymethyl)oxepan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxane-3-carbaldehyde
SMILESCOC(C)[C@@H]1OC(CO)[C@@H](OC(C)[C@@H]2OCC(CO)[C@H](O[C@H]3OC(CO)[C@H](C=O)C(O)C3O)C(O)C2O)C(O)C1O
InChIInChI=1S/C25H44O16/c1-9(36-3)22-17(32)19(34)24(14(7-29)39-22)38-10(2)21-16(31)18(33)23(11(4-26)8-37-21)41-25-20(35)15(30)12(5-27)13(6-28)40-25/h5,9-26,28-35H,4,6-8H2,1-3H3/t9?,10?,11?,12-,13?,14?,15?,16?,17?,18?,19?,20?,21-,22-,23-,24+,25+/m0/s1
InChIKeyMOYHNNGARLYUSY-NFZHCBQASA-N
MW600.61 g/mol
LogP-5.36
Rot. Bonds11

About (3R,6R)-6-[(4S,7R)-7-[1-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(1-methoxyethyl)oxan-3-yl]oxyethyl]-5,6-dihydroxy-3-(hydroxymethyl)oxepan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxane-3-carbaldehyde

(3R,6R)-6-[(4S,7R)-7-[1-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(1-methoxyethyl)oxan-3-yl]oxyethyl]-5,6-dihydroxy-3-(hydroxymethyl)oxepan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxane-3-carbaldehyde (PubChem CID 163781490) has the molecular formula C25H44O16 and a molecular weight of 600.61 g/mol. Its IUPAC name is (3R,6R)-6-[(4S,7R)-7-[1-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(1-methoxyethyl)oxan-3-yl]oxyethyl]-5,6-dihydroxy-3-(hydroxymethyl)oxepan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxane-3-carbaldehyde.

Molecular Properties

Compound Name(3R,6R)-6-[(4S,7R)-7-[1-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(1-methoxyethyl)oxan-3-yl]oxyethyl]-5,6-dihydroxy-3-(hydroxymethyl)oxepan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxane-3-carbaldehyde
PubChem CID163781490
Molecular FormulaC25H44O16
Molecular Weight600.61 g/mol
Exact Mass600.26
IUPAC Name(3R,6R)-6-[(4S,7R)-7-[1-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(1-methoxyethyl)oxan-3-yl]oxyethyl]-5,6-dihydroxy-3-(hydroxymethyl)oxepan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxane-3-carbaldehyde
SMILESCOC(C)[C@@H]1OC(CO)[C@@H](OC(C)[C@@H]2OCC(CO)[C@H](O[C@H]3OC(CO)[C@H](C=O)C(O)C3O)C(O)C2O)C(O)C1O
InChIInChI=1S/C25H44O16/c1-9(36-3)22-17(32)19(34)24(14(7-29)39-22)38-10(2)21-16(31)18(33)23(11(4-26)8-37-21)41-25-20(35)15(30)12(5-27)13(6-28)40-25/h5,9-26,28-35H,4,6-8H2,1-3H3/t9?,10?,11?,12-,13?,14?,15?,16?,17?,18?,19?,20?,21-,22-,23-,24+,25+/m0/s1
InChIKeyMOYHNNGARLYUSY-NFZHCBQASA-N
XLogP-5.36
TPSA254.52 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.61
LogP ≤ 5-5.36
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (3R,6R)-6-[(4S,7R)-7-[1-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(1-methoxyethyl)oxan-3-yl]oxyethyl]-5,6-dihydroxy-3-(hydroxymethyl)oxepan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxane-3-carbaldehyde with MolForge

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Related Compounds

(2R,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]oxy-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-propan-2-yloxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
CID 118580562
2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propanoic acid
CID 134518075
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118148506
N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R)-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 91849672
5-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3-methylpentan-3-yloxy)oxan-2-yl]oxy-6-(hydroxymethyl)-2-pentan-3-yloxane-3,4-diol
CID 71090534
2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,4-trihydroxy-6-(hydroxymethyl)cyclohexyl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59025262
(3R,5S)-2-[(5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylpropyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143276413
(3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 91851689
5-ethoxy-6-(hydroxymethyl)-2-propan-2-yloxane-3,4-diol
CID 134379068
(2S,4S,5S)-6-(hydroxymethyl)-2,5-bis(2-methylpropoxy)oxane-3,4-diol
CID 59745844
(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 156616825
(2R,3S,4R,5S,6S)-2-[(2S,3R,4S,5S)-6-[3-[(3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-[[(3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-hydroxymethyl]-1,3-dihydroxy-2-methoxypropyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140643662

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-[(4S,7R)-7-[1-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(1-methoxyethyl)oxan-3-yl]oxyethyl]-5,6-dihydroxy-3-(hydroxymethyl)oxepan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxane-3-carbaldehyde?
The IUPAC name of (3R,6R)-6-[(4S,7R)-7-[1-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(1-methoxyethyl)oxan-3-yl]oxyethyl]-5,6-dihydroxy-3-(hydroxymethyl)oxepan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxane-3-carbaldehyde (CID 163781490) is (3R,6R)-6-[(4S,7R)-7-[1-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(1-methoxyethyl)oxan-3-yl]oxyethyl]-5,6-dihydroxy-3-(hydroxymethyl)oxepan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxane-3-carbaldehyde.
What is the SMILES notation for (3R,6R)-6-[(4S,7R)-7-[1-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(1-methoxyethyl)oxan-3-yl]oxyethyl]-5,6-dihydroxy-3-(hydroxymethyl)oxepan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxane-3-carbaldehyde?
The canonical SMILES for (3R,6R)-6-[(4S,7R)-7-[1-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(1-methoxyethyl)oxan-3-yl]oxyethyl]-5,6-dihydroxy-3-(hydroxymethyl)oxepan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxane-3-carbaldehyde is COC(C)[C@@H]1OC(CO)[C@@H](OC(C)[C@@H]2OCC(CO)[C@H](O[C@H]3OC(CO)[C@H](C=O)C(O)C3O)C(O)C2O)C(O)C1O.
What is the InChIKey of (3R,6R)-6-[(4S,7R)-7-[1-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(1-methoxyethyl)oxan-3-yl]oxyethyl]-5,6-dihydroxy-3-(hydroxymethyl)oxepan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxane-3-carbaldehyde?
The InChIKey is MOYHNNGARLYUSY-NFZHCBQASA-N. The full InChI is InChI=1S/C25H44O16/c1-9(36-3)22-17(32)19(34)24(14(7-29)39-22)38-10(2)21-16(31)18(33)23(11(4-26)8-37-21)41-25-20(35)15(30)12(5-27)13(6-28)40-25/h5,9-26,28-35H,4,6-8H2,1-3H3/t9?,10?,11?,12-,13?,14?,15?,16?,17?,18?,19?,20?,21-,22-,23-,24+,25+/m0/s1.
What are the key properties of (3R,6R)-6-[(4S,7R)-7-[1-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(1-methoxyethyl)oxan-3-yl]oxyethyl]-5,6-dihydroxy-3-(hydroxymethyl)oxepan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxane-3-carbaldehyde?
(3R,6R)-6-[(4S,7R)-7-[1-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(1-methoxyethyl)oxan-3-yl]oxyethyl]-5,6-dihydroxy-3-(hydroxymethyl)oxepan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxane-3-carbaldehyde has a molecular weight of 600.61 g/mol, XLogP of -5.36, 11 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-[(4S,7R)-7-[1-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(1-methoxyethyl)oxan-3-yl]oxyethyl]-5,6-dihydroxy-3-(hydroxymethyl)oxepan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxane-3-carbaldehyde is sourced from PubChem (CID 163781490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).