[(2R,3S,4R,5S)-5-acetamido-3,4-diacetyloxy-2-formyloxy-7,7-diphenylhept-6-enyl] acetate

C28H31NO9 — CID 56958154

IUPAC[(2R,3S,4R,5S)-5-acetamido-3,4-diacetyloxy-2-formyloxy-7,7-diphenylhept-6-enyl] acetate
SMILESCC(=O)N[C@@H](C=C(c1ccccc1)c1ccccc1)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC=O
InChIInChI=1S/C28H31NO9/c1-18(31)29-25(15-24(22-11-7-5-8-12-22)23-13-9-6-10-14-23)27(37-20(3)33)28(38-21(4)34)26(36-17-30)16-35-19(2)32/h5-15,17,25-28H,16H2,1-4H3,(H,29,31)/t25-,26+,27+,28+/m0/s1
InChIKeyFWXGQHYWUKWEPN-KUXCXQDQSA-N
MW525.55 g/mol
LogP2.59
Rot. Bonds13

About [(2R,3S,4R,5S)-5-acetamido-3,4-diacetyloxy-2-formyloxy-7,7-diphenylhept-6-enyl] acetate

[(2R,3S,4R,5S)-5-acetamido-3,4-diacetyloxy-2-formyloxy-7,7-diphenylhept-6-enyl] acetate (PubChem CID 56958154) has the molecular formula C28H31NO9 and a molecular weight of 525.55 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-acetamido-3,4-diacetyloxy-2-formyloxy-7,7-diphenylhept-6-enyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-5-acetamido-3,4-diacetyloxy-2-formyloxy-7,7-diphenylhept-6-enyl] acetate
PubChem CID56958154
Molecular FormulaC28H31NO9
Molecular Weight525.55 g/mol
Exact Mass525.20
IUPAC Name[(2R,3S,4R,5S)-5-acetamido-3,4-diacetyloxy-2-formyloxy-7,7-diphenylhept-6-enyl] acetate
SMILESCC(=O)N[C@@H](C=C(c1ccccc1)c1ccccc1)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC=O
InChIInChI=1S/C28H31NO9/c1-18(31)29-25(15-24(22-11-7-5-8-12-22)23-13-9-6-10-14-23)27(37-20(3)33)28(38-21(4)34)26(36-17-30)16-35-19(2)32/h5-15,17,25-28H,16H2,1-4H3,(H,29,31)/t25-,26+,27+,28+/m0/s1
InChIKeyFWXGQHYWUKWEPN-KUXCXQDQSA-N
XLogP2.59
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.55
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-acetamido-3,4-diacetyloxy-2-formyloxy-7,7-diphenylhept-6-enyl] acetate?
The IUPAC name of [(2R,3S,4R,5S)-5-acetamido-3,4-diacetyloxy-2-formyloxy-7,7-diphenylhept-6-enyl] acetate (CID 56958154) is [(2R,3S,4R,5S)-5-acetamido-3,4-diacetyloxy-2-formyloxy-7,7-diphenylhept-6-enyl] acetate.
What is the SMILES notation for [(2R,3S,4R,5S)-5-acetamido-3,4-diacetyloxy-2-formyloxy-7,7-diphenylhept-6-enyl] acetate?
The canonical SMILES for [(2R,3S,4R,5S)-5-acetamido-3,4-diacetyloxy-2-formyloxy-7,7-diphenylhept-6-enyl] acetate is CC(=O)N[C@@H](C=C(c1ccccc1)c1ccccc1)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC=O.
What is the InChIKey of [(2R,3S,4R,5S)-5-acetamido-3,4-diacetyloxy-2-formyloxy-7,7-diphenylhept-6-enyl] acetate?
The InChIKey is FWXGQHYWUKWEPN-KUXCXQDQSA-N. The full InChI is InChI=1S/C28H31NO9/c1-18(31)29-25(15-24(22-11-7-5-8-12-22)23-13-9-6-10-14-23)27(37-20(3)33)28(38-21(4)34)26(36-17-30)16-35-19(2)32/h5-15,17,25-28H,16H2,1-4H3,(H,29,31)/t25-,26+,27+,28+/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-5-acetamido-3,4-diacetyloxy-2-formyloxy-7,7-diphenylhept-6-enyl] acetate?
[(2R,3S,4R,5S)-5-acetamido-3,4-diacetyloxy-2-formyloxy-7,7-diphenylhept-6-enyl] acetate has a molecular weight of 525.55 g/mol, XLogP of 2.59, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-5-acetamido-3,4-diacetyloxy-2-formyloxy-7,7-diphenylhept-6-enyl] acetate is sourced from PubChem (CID 56958154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).