[(3S,4S,5R,6R)-5-acetyloxy-1-butoxy-6-[(2R,3S,5S)-3,5-dimethyl-4-(propanoylamino)oxan-2-yl]-2,4-dimethylheptan-3-yl] acetate

C27H49NO7 — CID 90243274

IUPAC[(3S,4S,5R,6R)-5-acetyloxy-1-butoxy-6-[(2R,3S,5S)-3,5-dimethyl-4-(propanoylamino)oxan-2-yl]-2,4-dimethylheptan-3-yl] acetate
SMILESCCCCOCC(C)[C@H](OC(C)=O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H]1OC[C@@H](C)C(NC(=O)CC)[C@@H]1C
InChIInChI=1S/C27H49NO7/c1-10-12-13-32-14-17(4)25(34-21(8)29)19(6)27(35-22(9)30)20(7)26-18(5)24(16(3)15-33-26)28-23(31)11-2/h16-20,24-27H,10-15H2,1-9H3,(H,28,31)/t16-,17?,18+,19+,20-,24?,25+,26-,27+/m1/s1
InChIKeyMJMXIQKKTFRSBJ-DLECJXKDSA-N
MW499.69 g/mol
LogP4.14
Rot. Bonds14

About [(3S,4S,5R,6R)-5-acetyloxy-1-butoxy-6-[(2R,3S,5S)-3,5-dimethyl-4-(propanoylamino)oxan-2-yl]-2,4-dimethylheptan-3-yl] acetate

[(3S,4S,5R,6R)-5-acetyloxy-1-butoxy-6-[(2R,3S,5S)-3,5-dimethyl-4-(propanoylamino)oxan-2-yl]-2,4-dimethylheptan-3-yl] acetate (PubChem CID 90243274) has the molecular formula C27H49NO7 and a molecular weight of 499.69 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-5-acetyloxy-1-butoxy-6-[(2R,3S,5S)-3,5-dimethyl-4-(propanoylamino)oxan-2-yl]-2,4-dimethylheptan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-5-acetyloxy-1-butoxy-6-[(2R,3S,5S)-3,5-dimethyl-4-(propanoylamino)oxan-2-yl]-2,4-dimethylheptan-3-yl] acetate
PubChem CID90243274
Molecular FormulaC27H49NO7
Molecular Weight499.69 g/mol
Exact Mass499.35
IUPAC Name[(3S,4S,5R,6R)-5-acetyloxy-1-butoxy-6-[(2R,3S,5S)-3,5-dimethyl-4-(propanoylamino)oxan-2-yl]-2,4-dimethylheptan-3-yl] acetate
SMILESCCCCOCC(C)[C@H](OC(C)=O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H]1OC[C@@H](C)C(NC(=O)CC)[C@@H]1C
InChIInChI=1S/C27H49NO7/c1-10-12-13-32-14-17(4)25(34-21(8)29)19(6)27(35-22(9)30)20(7)26-18(5)24(16(3)15-33-26)28-23(31)11-2/h16-20,24-27H,10-15H2,1-9H3,(H,28,31)/t16-,17?,18+,19+,20-,24?,25+,26-,27+/m1/s1
InChIKeyMJMXIQKKTFRSBJ-DLECJXKDSA-N
XLogP4.14
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.69
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,4S,5R,6R)-5-acetyloxy-1-butoxy-6-[(2R,3S,5S)-3,5-dimethyl-4-(propanoylamino)oxan-2-yl]-2,4-dimethylheptan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-5-acetyloxy-1-butoxy-6-[(2R,3S,5S)-3,5-dimethyl-4-(propanoylamino)oxan-2-yl]-2,4-dimethylheptan-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6R)-5-acetyloxy-1-butoxy-6-[(2R,3S,5S)-3,5-dimethyl-4-(propanoylamino)oxan-2-yl]-2,4-dimethylheptan-3-yl] acetate (CID 90243274) is [(3S,4S,5R,6R)-5-acetyloxy-1-butoxy-6-[(2R,3S,5S)-3,5-dimethyl-4-(propanoylamino)oxan-2-yl]-2,4-dimethylheptan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6R)-5-acetyloxy-1-butoxy-6-[(2R,3S,5S)-3,5-dimethyl-4-(propanoylamino)oxan-2-yl]-2,4-dimethylheptan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6R)-5-acetyloxy-1-butoxy-6-[(2R,3S,5S)-3,5-dimethyl-4-(propanoylamino)oxan-2-yl]-2,4-dimethylheptan-3-yl] acetate is CCCCOCC(C)[C@H](OC(C)=O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H]1OC[C@@H](C)C(NC(=O)CC)[C@@H]1C.
What is the InChIKey of [(3S,4S,5R,6R)-5-acetyloxy-1-butoxy-6-[(2R,3S,5S)-3,5-dimethyl-4-(propanoylamino)oxan-2-yl]-2,4-dimethylheptan-3-yl] acetate?
The InChIKey is MJMXIQKKTFRSBJ-DLECJXKDSA-N. The full InChI is InChI=1S/C27H49NO7/c1-10-12-13-32-14-17(4)25(34-21(8)29)19(6)27(35-22(9)30)20(7)26-18(5)24(16(3)15-33-26)28-23(31)11-2/h16-20,24-27H,10-15H2,1-9H3,(H,28,31)/t16-,17?,18+,19+,20-,24?,25+,26-,27+/m1/s1.
What are the key properties of [(3S,4S,5R,6R)-5-acetyloxy-1-butoxy-6-[(2R,3S,5S)-3,5-dimethyl-4-(propanoylamino)oxan-2-yl]-2,4-dimethylheptan-3-yl] acetate?
[(3S,4S,5R,6R)-5-acetyloxy-1-butoxy-6-[(2R,3S,5S)-3,5-dimethyl-4-(propanoylamino)oxan-2-yl]-2,4-dimethylheptan-3-yl] acetate has a molecular weight of 499.69 g/mol, XLogP of 4.14, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-5-acetyloxy-1-butoxy-6-[(2R,3S,5S)-3,5-dimethyl-4-(propanoylamino)oxan-2-yl]-2,4-dimethylheptan-3-yl] acetate is sourced from PubChem (CID 90243274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).