[6-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamic acid

C39H58N2O23 — CID 135337605

About [6-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamic acid

[6-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamic acid (PubChem CID 135337605) has the molecular formula C39H58N2O23 and a molecular weight of 922.88 g/mol. Its IUPAC name is [6-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamic acid.

Molecular Properties

• Compound Name: [6-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamic acid
• PubChem CID: 135337605
• Molecular Formula: C39H58N2O23
• Molecular Weight: 922.88 g/mol
• Exact Mass: 922.34
• IUPAC Name: [6-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamic acid
• SMILES: CC(=O)OC[C@H]1O[C@H](OCCN(CCO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)C(=O)CCCCCNC(=O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C39H58N2O23/c1-20(42)55-18-28-31(57-22(3)44)33(59-24(5)46)35(61-26(7)48)37(63-28)53-16-14-41(30(50)12-10-9-11-13-40-39(51)52)15-17-54-38-36(62-27(8)49)34(60-25(6)47)32(58-23(4)45)29(64-38)19-56-21(2)43/h28-29,31-38,40H,9-19H2,1-8H3,(H,51,52)/t28-,29-,31-,32-,33+,34+,35+,36+,37+,38+/m1/s1
• InChIKey: MAGXADYOWYJRES-BMEBYPRTSA-N
• XLogP: -0.16
• TPSA: 316.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.88
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

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 [6-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamic acid?

The IUPAC name of [6-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamic acid (CID 135337605) is [6-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamic acid.

What is the SMILES notation for [6-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamic acid?

The canonical SMILES for [6-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamic acid is CC(=O)OC[C@H]1O[C@H](OCCN(CCO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)C(=O)CCCCCNC(=O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [6-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamic acid?

The InChIKey is MAGXADYOWYJRES-BMEBYPRTSA-N. The full InChI is InChI=1S/C39H58N2O23/c1-20(42)55-18-28-31(57-22(3)44)33(59-24(5)46)35(61-26(7)48)37(63-28)53-16-14-41(30(50)12-10-9-11-13-40-39(51)52)15-17-54-38-36(62-27(8)49)34(60-25(6)47)32(58-23(4)45)29(64-38)19-56-21(2)43/h28-29,31-38,40H,9-19H2,1-8H3,(H,51,52)/t28-,29-,31-,32-,33+,34+,35+,36+,37+,38+/m1/s1.

What are the key properties of [6-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamic acid?

[6-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamic acid has a molecular weight of 922.88 g/mol, XLogP of -0.16, 24 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamic acid is sourced from PubChem (CID 135337605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).