[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-carbamoyloxy-6-[(2S,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate

C47H53NO15 — CID 10996542

About [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-carbamoyloxy-6-[(2S,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-carbamoyloxy-6-[(2S,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 10996542) has the molecular formula C47H53NO15 and a molecular weight of 871.93 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-carbamoyloxy-6-[(2S,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-carbamoyloxy-6-[(2S,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 10996542
• Molecular Formula: C47H53NO15
• Molecular Weight: 871.93 g/mol
• Exact Mass: 871.34
• IUPAC Name: [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-carbamoyloxy-6-[(2S,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](OCc3ccccc3)O[C@@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(N)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C47H53NO15/c1-30(49)54-29-38-40(58-31(2)50)42(63-47(48)52)44(59-32(3)51)46(61-38)62-43-41(56-26-35-20-12-6-13-21-35)39(55-25-34-18-10-5-11-19-34)37(28-53-24-33-16-8-4-9-17-33)60-45(43)57-27-36-22-14-7-15-23-36/h4-23,37-46H,24-29H2,1-3H3,(H2,48,52)/t37-,38+,39+,40+,41-,42-,43-,44-,45-,46+/m0/s1
• InChIKey: FLWHKRNXEZZDCF-QZQVWMIPSA-N
• XLogP: 5.32
• TPSA: 195.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.93
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-carbamoyloxy-6-[(2S,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-carbamoyloxy-6-[(2S,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 10996542) is [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-carbamoyloxy-6-[(2S,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-carbamoyloxy-6-[(2S,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-carbamoyloxy-6-[(2S,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](OCc3ccccc3)O[C@@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(N)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-carbamoyloxy-6-[(2S,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is FLWHKRNXEZZDCF-QZQVWMIPSA-N. The full InChI is InChI=1S/C47H53NO15/c1-30(49)54-29-38-40(58-31(2)50)42(63-47(48)52)44(59-32(3)51)46(61-38)62-43-41(56-26-35-20-12-6-13-21-35)39(55-25-34-18-10-5-11-19-34)37(28-53-24-33-16-8-4-9-17-33)60-45(43)57-27-36-22-14-7-15-23-36/h4-23,37-46H,24-29H2,1-3H3,(H2,48,52)/t37-,38+,39+,40+,41-,42-,43-,44-,45-,46+/m0/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-carbamoyloxy-6-[(2S,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-carbamoyloxy-6-[(2S,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 871.93 g/mol, XLogP of 5.32, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-carbamoyloxy-6-[(2S,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10996542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).