[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[8-(phenylmethoxycarbonylamino)octoxy]oxan-2-yl]methyl acetate

C30H44N2O11 — CID 155433709

About [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[8-(phenylmethoxycarbonylamino)octoxy]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[8-(phenylmethoxycarbonylamino)octoxy]oxan-2-yl]methyl acetate (PubChem CID 155433709) has the molecular formula C30H44N2O11 and a molecular weight of 608.69 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[8-(phenylmethoxycarbonylamino)octoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[8-(phenylmethoxycarbonylamino)octoxy]oxan-2-yl]methyl acetate
• PubChem CID: 155433709
• Molecular Formula: C30H44N2O11
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.29
• IUPAC Name: [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[8-(phenylmethoxycarbonylamino)octoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OCCCCCCCCNC(=O)OCc2ccccc2)[C@H](CC(N)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C30H44N2O11/c1-20(33)39-19-25-28(42-22(3)35)27(41-21(2)34)24(17-26(31)36)29(43-25)38-16-12-7-5-4-6-11-15-32-30(37)40-18-23-13-9-8-10-14-23/h8-10,13-14,24-25,27-29H,4-7,11-12,15-19H2,1-3H3,(H2,31,36)(H,32,37)/t24-,25-,27-,28+,29-/m1/s1
• InChIKey: BDONEMYFNRVHND-PMCIJNRMSA-N
• XLogP: 2.91
• TPSA: 178.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[8-(phenylmethoxycarbonylamino)octoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[8-(phenylmethoxycarbonylamino)octoxy]oxan-2-yl]methyl acetate (CID 155433709) is [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[8-(phenylmethoxycarbonylamino)octoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[8-(phenylmethoxycarbonylamino)octoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[8-(phenylmethoxycarbonylamino)octoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OCCCCCCCCNC(=O)OCc2ccccc2)[C@H](CC(N)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[8-(phenylmethoxycarbonylamino)octoxy]oxan-2-yl]methyl acetate?

The InChIKey is BDONEMYFNRVHND-PMCIJNRMSA-N. The full InChI is InChI=1S/C30H44N2O11/c1-20(33)39-19-25-28(42-22(3)35)27(41-21(2)34)24(17-26(31)36)29(43-25)38-16-12-7-5-4-6-11-15-32-30(37)40-18-23-13-9-8-10-14-23/h8-10,13-14,24-25,27-29H,4-7,11-12,15-19H2,1-3H3,(H2,31,36)(H,32,37)/t24-,25-,27-,28+,29-/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[8-(phenylmethoxycarbonylamino)octoxy]oxan-2-yl]methyl acetate?

[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[8-(phenylmethoxycarbonylamino)octoxy]oxan-2-yl]methyl acetate has a molecular weight of 608.69 g/mol, XLogP of 2.91, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[8-(phenylmethoxycarbonylamino)octoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 155433709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).