[(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate;molecular hydrogen

C16H28NO12- — CID 159513021

IUPAC[(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate;molecular hydrogen
SMILESCOC1OC(OC=O)[C@@H](O)C(OC2CC(O)[C@H](OC)C(OC[O-])O2)[C@@H]1NC(C)=O.[H][H]
InChIInChI=1S/C16H26NO12.H2/c1-7(20)17-10-13(11(22)15(25-5-18)29-14(10)24-3)27-9-4-8(21)12(23-2)16(28-9)26-6-19;/h5,8-16,21-22H,4,6H2,1-3H3,(H,17,20);1H/q-1;/t8?,9?,10-,11-,12-,13?,14?,15?,16?;/m0./s1
InChIKeyMAVLHWWIUHEFCA-XJTJPSBCSA-N
MW426.40 g/mol
LogP-3.23
Rot. Bonds9

About [(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate;molecular hydrogen

[(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate;molecular hydrogen (PubChem CID 159513021) has the molecular formula C16H28NO12- and a molecular weight of 426.40 g/mol. Its IUPAC name is [(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate;molecular hydrogen.

Molecular Properties

Compound Name[(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate;molecular hydrogen
PubChem CID159513021
Molecular FormulaC16H28NO12-
Molecular Weight426.40 g/mol
Exact Mass426.16
IUPAC Name[(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate;molecular hydrogen
SMILESCOC1OC(OC=O)[C@@H](O)C(OC2CC(O)[C@H](OC)C(OC[O-])O2)[C@@H]1NC(C)=O.[H][H]
InChIInChI=1S/C16H26NO12.H2/c1-7(20)17-10-13(11(22)15(25-5-18)29-14(10)24-3)27-9-4-8(21)12(23-2)16(28-9)26-6-19;/h5,8-16,21-22H,4,6H2,1-3H3,(H,17,20);1H/q-1;/t8?,9?,10-,11-,12-,13?,14?,15?,16?;/m0./s1
InChIKeyMAVLHWWIUHEFCA-XJTJPSBCSA-N
XLogP-3.23
TPSA174.30 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.40
LogP ≤ 5-3.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate
CID 140605686
[(3S,5S)-5-acetamido-4-[(3S,5S)-3,4-dihydroxy-5-methoxy-6-methylperoxyoxan-2-yl]oxy-3-hydroxy-6-methoxyoxan-2-yl] formate
CID 89176586
sodium (3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate
CID 153490851
N-[(2S,3R,4R,5R,6R)-4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]acetamide
CID 122222960
N-[(2S,3R,4S,5S,6S)-5-hydroxy-2,4-dimethoxy-6-(methoxymethyl)oxan-3-yl]acetamide
CID 11891134
N-[5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 3660162
[(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(aminomethoxy)-3,4-dihydroxyoxan-2-yl] formate
CID 140927643
(4,5-dihydroxy-6-methoxyoxan-2-yl) formate
CID 89225737
N-[4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 118494513
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70905078
N-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11687336
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11608397

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate;molecular hydrogen?
The IUPAC name of [(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate;molecular hydrogen (CID 159513021) is [(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate;molecular hydrogen.
What is the SMILES notation for [(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate;molecular hydrogen?
The canonical SMILES for [(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate;molecular hydrogen is COC1OC(OC=O)[C@@H](O)C(OC2CC(O)[C@H](OC)C(OC[O-])O2)[C@@H]1NC(C)=O.[H][H].
What is the InChIKey of [(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate;molecular hydrogen?
The InChIKey is MAVLHWWIUHEFCA-XJTJPSBCSA-N. The full InChI is InChI=1S/C16H26NO12.H2/c1-7(20)17-10-13(11(22)15(25-5-18)29-14(10)24-3)27-9-4-8(21)12(23-2)16(28-9)26-6-19;/h5,8-16,21-22H,4,6H2,1-3H3,(H,17,20);1H/q-1;/t8?,9?,10-,11-,12-,13?,14?,15?,16?;/m0./s1.
What are the key properties of [(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate;molecular hydrogen?
[(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate;molecular hydrogen has a molecular weight of 426.40 g/mol, XLogP of -3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate;molecular hydrogen is sourced from PubChem (CID 159513021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).