[(2S,3S,4S,5R)-2-[acetyl(methyl)amino]-3,5-diacetyloxy-2-hydroxy-4,6-dimethoxyhexyl] acetate

C17H29NO10 — CID 18649211

IUPAC[(2S,3S,4S,5R)-2-[acetyl(methyl)amino]-3,5-diacetyloxy-2-hydroxy-4,6-dimethoxyhexyl] acetate
SMILESCOC[C@@H](OC(C)=O)[C@H](OC)[C@H](OC(C)=O)[C@@](O)(COC(C)=O)N(C)C(C)=O
InChIInChI=1S/C17H29NO10/c1-10(19)18(5)17(23,9-26-11(2)20)16(28-13(4)22)15(25-7)14(8-24-6)27-12(3)21/h14-16,23H,8-9H2,1-7H3/t14-,15+,16+,17+/m1/s1
InChIKeySRFMTGFYYRANGL-QZWWFDLISA-N
MW407.42 g/mol
LogP-0.76
Rot. Bonds11

About [(2S,3S,4S,5R)-2-[acetyl(methyl)amino]-3,5-diacetyloxy-2-hydroxy-4,6-dimethoxyhexyl] acetate

[(2S,3S,4S,5R)-2-[acetyl(methyl)amino]-3,5-diacetyloxy-2-hydroxy-4,6-dimethoxyhexyl] acetate (PubChem CID 18649211) has the molecular formula C17H29NO10 and a molecular weight of 407.42 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-2-[acetyl(methyl)amino]-3,5-diacetyloxy-2-hydroxy-4,6-dimethoxyhexyl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R)-2-[acetyl(methyl)amino]-3,5-diacetyloxy-2-hydroxy-4,6-dimethoxyhexyl] acetate
PubChem CID18649211
Molecular FormulaC17H29NO10
Molecular Weight407.42 g/mol
Exact Mass407.18
IUPAC Name[(2S,3S,4S,5R)-2-[acetyl(methyl)amino]-3,5-diacetyloxy-2-hydroxy-4,6-dimethoxyhexyl] acetate
SMILESCOC[C@@H](OC(C)=O)[C@H](OC)[C@H](OC(C)=O)[C@@](O)(COC(C)=O)N(C)C(C)=O
InChIInChI=1S/C17H29NO10/c1-10(19)18(5)17(23,9-26-11(2)20)16(28-13(4)22)15(25-7)14(8-24-6)27-12(3)21/h14-16,23H,8-9H2,1-7H3/t14-,15+,16+,17+/m1/s1
InChIKeySRFMTGFYYRANGL-QZWWFDLISA-N
XLogP-0.76
TPSA137.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-2-[acetyl(methyl)amino]-3,5-diacetyloxy-2-hydroxy-4,6-dimethoxyhexyl] acetate?
The IUPAC name of [(2S,3S,4S,5R)-2-[acetyl(methyl)amino]-3,5-diacetyloxy-2-hydroxy-4,6-dimethoxyhexyl] acetate (CID 18649211) is [(2S,3S,4S,5R)-2-[acetyl(methyl)amino]-3,5-diacetyloxy-2-hydroxy-4,6-dimethoxyhexyl] acetate.
What is the SMILES notation for [(2S,3S,4S,5R)-2-[acetyl(methyl)amino]-3,5-diacetyloxy-2-hydroxy-4,6-dimethoxyhexyl] acetate?
The canonical SMILES for [(2S,3S,4S,5R)-2-[acetyl(methyl)amino]-3,5-diacetyloxy-2-hydroxy-4,6-dimethoxyhexyl] acetate is COC[C@@H](OC(C)=O)[C@H](OC)[C@H](OC(C)=O)[C@@](O)(COC(C)=O)N(C)C(C)=O.
What is the InChIKey of [(2S,3S,4S,5R)-2-[acetyl(methyl)amino]-3,5-diacetyloxy-2-hydroxy-4,6-dimethoxyhexyl] acetate?
The InChIKey is SRFMTGFYYRANGL-QZWWFDLISA-N. The full InChI is InChI=1S/C17H29NO10/c1-10(19)18(5)17(23,9-26-11(2)20)16(28-13(4)22)15(25-7)14(8-24-6)27-12(3)21/h14-16,23H,8-9H2,1-7H3/t14-,15+,16+,17+/m1/s1.
What are the key properties of [(2S,3S,4S,5R)-2-[acetyl(methyl)amino]-3,5-diacetyloxy-2-hydroxy-4,6-dimethoxyhexyl] acetate?
[(2S,3S,4S,5R)-2-[acetyl(methyl)amino]-3,5-diacetyloxy-2-hydroxy-4,6-dimethoxyhexyl] acetate has a molecular weight of 407.42 g/mol, XLogP of -0.76, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R)-2-[acetyl(methyl)amino]-3,5-diacetyloxy-2-hydroxy-4,6-dimethoxyhexyl] acetate is sourced from PubChem (CID 18649211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).