benzyl (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate

C56H88N2O17 — CID 157057145

About benzyl (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate

benzyl (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate (PubChem CID 157057145) has the molecular formula C56H88N2O17 and a molecular weight of 1061.32 g/mol. Its IUPAC name is benzyl (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate.

Molecular Properties

• Compound Name: benzyl (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate
• PubChem CID: 157057145
• Molecular Formula: C56H88N2O17
• Molecular Weight: 1061.32 g/mol
• Exact Mass: 1060.61
• IUPAC Name: benzyl (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate
• SMILES: CC(=O)OCC1OC(OCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2C)C(=O)CCCCCCC(=O)OCc2ccccc2)C(C)C(C)C1OC(C)=O
• InChI: InChI=1S/C56H88N2O17/c1-37-39(3)55(74-48(35-69-41(5)59)53(37)72-43(7)61)67-32-22-12-17-28-50(64)57-31-21-20-26-46(47(63)27-16-9-10-19-30-52(66)71-34-45-24-14-11-15-25-45)58-51(65)29-18-13-23-33-68-56-40(4)38(2)54(73-44(8)62)49(75-56)36-70-42(6)60/h11,14-15,24-25,37-40,46,48-49,53-56H,9-10,12-13,16-23,26-36H2,1-8H3,(H,57,64)(H,58,65)/t37?,38?,39?,40?,46-,48?,49?,53?,54?,55?,56?/m0/s1
• InChIKey: QEZMVNXRJLBHHO-VUXSVOJWSA-N
• XLogP: 7.55
• TPSA: 243.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 36
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.32
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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 benzyl (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate?

The IUPAC name of benzyl (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate (CID 157057145) is benzyl (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate.

What is the SMILES notation for benzyl (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate?

The canonical SMILES for benzyl (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate is CC(=O)OCC1OC(OCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2C)C(=O)CCCCCCC(=O)OCc2ccccc2)C(C)C(C)C1OC(C)=O.

What is the InChIKey of benzyl (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate?

The InChIKey is QEZMVNXRJLBHHO-VUXSVOJWSA-N. The full InChI is InChI=1S/C56H88N2O17/c1-37-39(3)55(74-48(35-69-41(5)59)53(37)72-43(7)61)67-32-22-12-17-28-50(64)57-31-21-20-26-46(47(63)27-16-9-10-19-30-52(66)71-34-45-24-14-11-15-25-45)58-51(65)29-18-13-23-33-68-56-40(4)38(2)54(73-44(8)62)49(75-56)36-70-42(6)60/h11,14-15,24-25,37-40,46,48-49,53-56H,9-10,12-13,16-23,26-36H2,1-8H3,(H,57,64)(H,58,65)/t37?,38?,39?,40?,46-,48?,49?,53?,54?,55?,56?/m0/s1.

What are the key properties of benzyl (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate?

benzyl (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate has a molecular weight of 1061.32 g/mol, XLogP of 7.55, 36 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate is sourced from PubChem (CID 157057145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).