5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;[(3R,4R,6S)-5-acetamido-3,6-diacetyloxy-4-methyloxan-2-yl]methyl acetate;methane

C34H56N2O17 — CID 160740893

IUPAC5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;[(3R,4R,6S)-5-acetamido-3,6-diacetyloxy-4-methyloxan-2-yl]methyl acetate;methane
SMILESC.CC(=O)NC1[C@H](OC(C)=O)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1C.CC(=O)NC1[C@H](OCCCCC(=O)O)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C18H29NO9.C15H23NO8.CH4/c1-10-16(19-11(2)20)18(25-8-6-5-7-15(23)24)28-14(9-26-12(3)21)17(10)27-13(4)22;1-7-13(16-8(2)17)15(23-11(5)20)24-12(6-21-9(3)18)14(7)22-10(4)19;/h10,14,16-18H,5-9H2,1-4H3,(H,19,20)(H,23,24);7,12-15H,6H2,1-5H3,(H,16,17);1H4/t10-,14?,16?,17-,18-;7-,12?,13?,14-,15-;/m11./s1
InChIKeyRVOIJQFYWIAPIF-HFTLQSNPSA-N
MW764.82 g/mol
LogP1.16
Rot. Bonds15

About 5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;[(3R,4R,6S)-5-acetamido-3,6-diacetyloxy-4-methyloxan-2-yl]methyl acetate;methane

5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;[(3R,4R,6S)-5-acetamido-3,6-diacetyloxy-4-methyloxan-2-yl]methyl acetate;methane (PubChem CID 160740893) has the molecular formula C34H56N2O17 and a molecular weight of 764.82 g/mol. Its IUPAC name is 5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;[(3R,4R,6S)-5-acetamido-3,6-diacetyloxy-4-methyloxan-2-yl]methyl acetate;methane.

Molecular Properties

Compound Name5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;[(3R,4R,6S)-5-acetamido-3,6-diacetyloxy-4-methyloxan-2-yl]methyl acetate;methane
PubChem CID160740893
Molecular FormulaC34H56N2O17
Molecular Weight764.82 g/mol
Exact Mass764.36
IUPAC Name5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;[(3R,4R,6S)-5-acetamido-3,6-diacetyloxy-4-methyloxan-2-yl]methyl acetate;methane
SMILESC.CC(=O)NC1[C@H](OC(C)=O)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1C.CC(=O)NC1[C@H](OCCCCC(=O)O)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C18H29NO9.C15H23NO8.CH4/c1-10-16(19-11(2)20)18(25-8-6-5-7-15(23)24)28-14(9-26-12(3)21)17(10)27-13(4)22;1-7-13(16-8(2)17)15(23-11(5)20)24-12(6-21-9(3)18)14(7)22-10(4)19;/h10,14,16-18H,5-9H2,1-4H3,(H,19,20)(H,23,24);7,12-15H,6H2,1-5H3,(H,16,17);1H4/t10-,14?,16?,17-,18-;7-,12?,13?,14-,15-;/m11./s1
InChIKeyRVOIJQFYWIAPIF-HFTLQSNPSA-N
XLogP1.16
TPSA254.69 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.82
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;[(3R,4R,6S)-5-acetamido-3,6-diacetyloxy-4-methyloxan-2-yl]methyl acetate;methane with MolForge

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Related Compounds

4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid
CID 11247501
10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxydecanoic acid
CID 158748790
4-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid
CID 12010371
[(3S,5S,6R)-5-acetamido-6-acetyloxy-4-methyl-3-(trioxidanyl)oxan-2-yl]methyl acetate
CID 130375689
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate
CID 7155077
ethyl 9-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynonanoate
CID 70583222
[5-acetamido-3,4-diacetyloxy-6-(6,6-dimethyl-5-oxoheptoxy)oxan-2-yl]methyl acetate
CID 170271257
3-[2-[2-[(5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]propanoic acid
CID 166544567
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 124722706
12-[2-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoic acid
CID 137353193
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(3-aminopropoxy)oxan-2-yl]methyl acetate
CID 66559736
4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoic acid
CID 134167078

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;[(3R,4R,6S)-5-acetamido-3,6-diacetyloxy-4-methyloxan-2-yl]methyl acetate;methane?
The IUPAC name of 5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;[(3R,4R,6S)-5-acetamido-3,6-diacetyloxy-4-methyloxan-2-yl]methyl acetate;methane (CID 160740893) is 5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;[(3R,4R,6S)-5-acetamido-3,6-diacetyloxy-4-methyloxan-2-yl]methyl acetate;methane.
What is the SMILES notation for 5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;[(3R,4R,6S)-5-acetamido-3,6-diacetyloxy-4-methyloxan-2-yl]methyl acetate;methane?
The canonical SMILES for 5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;[(3R,4R,6S)-5-acetamido-3,6-diacetyloxy-4-methyloxan-2-yl]methyl acetate;methane is C.CC(=O)NC1[C@H](OC(C)=O)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1C.CC(=O)NC1[C@H](OCCCCC(=O)O)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of 5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;[(3R,4R,6S)-5-acetamido-3,6-diacetyloxy-4-methyloxan-2-yl]methyl acetate;methane?
The InChIKey is RVOIJQFYWIAPIF-HFTLQSNPSA-N. The full InChI is InChI=1S/C18H29NO9.C15H23NO8.CH4/c1-10-16(19-11(2)20)18(25-8-6-5-7-15(23)24)28-14(9-26-12(3)21)17(10)27-13(4)22;1-7-13(16-8(2)17)15(23-11(5)20)24-12(6-21-9(3)18)14(7)22-10(4)19;/h10,14,16-18H,5-9H2,1-4H3,(H,19,20)(H,23,24);7,12-15H,6H2,1-5H3,(H,16,17);1H4/t10-,14?,16?,17-,18-;7-,12?,13?,14-,15-;/m11./s1.
What are the key properties of 5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;[(3R,4R,6S)-5-acetamido-3,6-diacetyloxy-4-methyloxan-2-yl]methyl acetate;methane?
5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;[(3R,4R,6S)-5-acetamido-3,6-diacetyloxy-4-methyloxan-2-yl]methyl acetate;methane has a molecular weight of 764.82 g/mol, XLogP of 1.16, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;[(3R,4R,6S)-5-acetamido-3,6-diacetyloxy-4-methyloxan-2-yl]methyl acetate;methane is sourced from PubChem (CID 160740893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).