[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]oxan-4-yl] acetate

C23H29NO11 — CID 127036814

IUPAC[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](C(=O)N[C@H](CO)Cc2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H29NO11/c1-12(26)31-18-19(32-13(2)27)21(33-14(3)28)23(34-15(4)29)35-20(18)22(30)24-17(11-25)10-16-8-6-5-7-9-16/h5-9,17-21,23,25H,10-11H2,1-4H3,(H,24,30)/t17-,18-,19-,20-,21+,23+/m0/s1
InChIKeyGHEMDXUEFBHMMA-PMSFMSJRSA-N
MW495.48 g/mol
LogP-0.21
Rot. Bonds9

About [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]oxan-4-yl] acetate

[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]oxan-4-yl] acetate (PubChem CID 127036814) has the molecular formula C23H29NO11 and a molecular weight of 495.48 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]oxan-4-yl] acetate
PubChem CID127036814
Molecular FormulaC23H29NO11
Molecular Weight495.48 g/mol
Exact Mass495.17
IUPAC Name[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](C(=O)N[C@H](CO)Cc2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H29NO11/c1-12(26)31-18-19(32-13(2)27)21(33-14(3)28)23(34-15(4)29)35-20(18)22(30)24-17(11-25)10-16-8-6-5-7-9-16/h5-9,17-21,23,25H,10-11H2,1-4H3,(H,24,30)/t17-,18-,19-,20-,21+,23+/m0/s1
InChIKeyGHEMDXUEFBHMMA-PMSFMSJRSA-N
XLogP-0.21
TPSA163.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.48
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]oxan-4-yl] acetate (CID 127036814) is [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]oxan-4-yl] acetate is CC(=O)O[C@@H]1O[C@H](C(=O)N[C@H](CO)Cc2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]oxan-4-yl] acetate?
The InChIKey is GHEMDXUEFBHMMA-PMSFMSJRSA-N. The full InChI is InChI=1S/C23H29NO11/c1-12(26)31-18-19(32-13(2)27)21(33-14(3)28)23(34-15(4)29)35-20(18)22(30)24-17(11-25)10-16-8-6-5-7-9-16/h5-9,17-21,23,25H,10-11H2,1-4H3,(H,24,30)/t17-,18-,19-,20-,21+,23+/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]oxan-4-yl] acetate?
[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]oxan-4-yl] acetate has a molecular weight of 495.48 g/mol, XLogP of -0.21, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]oxan-4-yl] acetate is sourced from PubChem (CID 127036814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).