[(3aS,4R,6S,7R,7aS)-6-[(2S,3R,4S,5S,6S)-5-acetamido-4-hydroxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate

C33H45F3N2O14 — CID 170167940

IUPAC[(3aS,4R,6S,7R,7aS)-6-[(2S,3R,4S,5S,6S)-5-acetamido-4-hydroxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](OCCCNC(=O)C(F)(F)F)O[C@@H](COCc2ccccc2)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC(C)=O)[C@H]1O
InChIInChI=1S/C33H45F3N2O14/c1-17(39)38-23-24(42)25(50-30-28(47-19(3)41)27-26(51-32(4,5)52-27)22(49-30)16-46-18(2)40)21(15-44-14-20-10-7-6-8-11-20)48-29(23)45-13-9-12-37-31(43)33(34,35)36/h6-8,10-11,21-30,42H,9,12-16H2,1-5H3,(H,37,43)(H,38,39)/t21-,22+,23-,24-,25-,26-,27-,28+,29-,30-/m0/s1
InChIKeyYEFMUSJSMNJVQV-DNIQXROSSA-N
MW750.72 g/mol
LogP1.00
Rot. Bonds15

About [(3aS,4R,6S,7R,7aS)-6-[(2S,3R,4S,5S,6S)-5-acetamido-4-hydroxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate

[(3aS,4R,6S,7R,7aS)-6-[(2S,3R,4S,5S,6S)-5-acetamido-4-hydroxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate (PubChem CID 170167940) has the molecular formula C33H45F3N2O14 and a molecular weight of 750.72 g/mol. Its IUPAC name is [(3aS,4R,6S,7R,7aS)-6-[(2S,3R,4S,5S,6S)-5-acetamido-4-hydroxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,4R,6S,7R,7aS)-6-[(2S,3R,4S,5S,6S)-5-acetamido-4-hydroxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
PubChem CID170167940
Molecular FormulaC33H45F3N2O14
Molecular Weight750.72 g/mol
Exact Mass750.28
IUPAC Name[(3aS,4R,6S,7R,7aS)-6-[(2S,3R,4S,5S,6S)-5-acetamido-4-hydroxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](OCCCNC(=O)C(F)(F)F)O[C@@H](COCc2ccccc2)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC(C)=O)[C@H]1O
InChIInChI=1S/C33H45F3N2O14/c1-17(39)38-23-24(42)25(50-30-28(47-19(3)41)27-26(51-32(4,5)52-27)22(49-30)16-46-18(2)40)21(15-44-14-20-10-7-6-8-11-20)48-29(23)45-13-9-12-37-31(43)33(34,35)36/h6-8,10-11,21-30,42H,9,12-16H2,1-5H3,(H,37,43)(H,38,39)/t21-,22+,23-,24-,25-,26-,27-,28+,29-,30-/m0/s1
InChIKeyYEFMUSJSMNJVQV-DNIQXROSSA-N
XLogP1.00
TPSA195.64 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.72
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(3aS,4R,6S,7R,7aS)-6-[(2S,3R,4S,5S,6S)-5-acetamido-4-hydroxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6S,7R,7aS)-6-[(2S,3R,4S,5S,6S)-5-acetamido-4-hydroxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate?
The IUPAC name of [(3aS,4R,6S,7R,7aS)-6-[(2S,3R,4S,5S,6S)-5-acetamido-4-hydroxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate (CID 170167940) is [(3aS,4R,6S,7R,7aS)-6-[(2S,3R,4S,5S,6S)-5-acetamido-4-hydroxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate.
What is the SMILES notation for [(3aS,4R,6S,7R,7aS)-6-[(2S,3R,4S,5S,6S)-5-acetamido-4-hydroxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate?
The canonical SMILES for [(3aS,4R,6S,7R,7aS)-6-[(2S,3R,4S,5S,6S)-5-acetamido-4-hydroxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate is CC(=O)N[C@@H]1[C@@H](OCCCNC(=O)C(F)(F)F)O[C@@H](COCc2ccccc2)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC(C)=O)[C@H]1O.
What is the InChIKey of [(3aS,4R,6S,7R,7aS)-6-[(2S,3R,4S,5S,6S)-5-acetamido-4-hydroxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate?
The InChIKey is YEFMUSJSMNJVQV-DNIQXROSSA-N. The full InChI is InChI=1S/C33H45F3N2O14/c1-17(39)38-23-24(42)25(50-30-28(47-19(3)41)27-26(51-32(4,5)52-27)22(49-30)16-46-18(2)40)21(15-44-14-20-10-7-6-8-11-20)48-29(23)45-13-9-12-37-31(43)33(34,35)36/h6-8,10-11,21-30,42H,9,12-16H2,1-5H3,(H,37,43)(H,38,39)/t21-,22+,23-,24-,25-,26-,27-,28+,29-,30-/m0/s1.
What are the key properties of [(3aS,4R,6S,7R,7aS)-6-[(2S,3R,4S,5S,6S)-5-acetamido-4-hydroxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate?
[(3aS,4R,6S,7R,7aS)-6-[(2S,3R,4S,5S,6S)-5-acetamido-4-hydroxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate has a molecular weight of 750.72 g/mol, XLogP of 1.00, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6S,7R,7aS)-6-[(2S,3R,4S,5S,6S)-5-acetamido-4-hydroxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate is sourced from PubChem (CID 170167940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).