5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoic acid;benzyl (2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoate;(2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoic acid

C109H171N9O45 — CID 159536325

About 5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoic acid;benzyl (2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoate;(2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoic acid

5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoic acid;benzyl (2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoate;(2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoic acid (PubChem CID 159536325) has the molecular formula C109H171N9O45 and a molecular weight of 2327.58 g/mol. Its IUPAC name is 5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoic acid;benzyl (2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoate;(2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoic acid;benzyl (2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoate;(2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoic acid
• PubChem CID: 159536325
• Molecular Formula: C109H171N9O45
• Molecular Weight: 2327.58 g/mol
• Exact Mass: 2326.14
• IUPAC Name: 5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoic acid;benzyl (2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoate;(2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoic acid
• SMILES: CC(=O)NC1[C@H](OCCCCC(=O)NCCCC[C@H](NC(=O)CCCCO[C@@H]2O[C@H](COC(C)=O)C(C)[C@H](OC(C)=O)[C@H]2NC(C)=O)C(=O)O)O[C@H](COC(C)=O)[C@H](C)[C@@H]1OC(C)=O.CC(=O)NC1[C@H](OCCCCC(=O)NCCCC[C@H](NC(=O)CCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](C)[C@H](OC(C)=O)[C@H]2NC(C)=O)C(=O)OCc2ccccc2)O[C@H](COC(C)=O)[C@H](C)[C@@H]1OC(C)=O.CC(=O)N[C@H]1[C@H](OCCCCC(=O)O)O[C@H](COC(C)=O)[C@H](C)[C@@H]1OC(C)=O
• InChI: InChI=1S/C49H74N4O18.C42H68N4O18.C18H29NO9/c1-29-39(27-65-33(5)56)70-48(43(51-31(3)54)45(29)68-35(7)58)63-24-16-13-21-41(60)50-23-15-12-20-38(47(62)67-26-37-18-10-9-11-19-37)53-42(61)22-14-17-25-64-49-44(52-32(4)55)46(69-36(8)59)30(2)40(71-49)28-66-34(6)57;1-23-32(21-59-27(5)49)63-41(36(44-25(3)47)38(23)61-29(7)51)57-19-13-10-16-34(53)43-18-12-9-15-31(40(55)56)46-35(54)17-11-14-20-58-42-37(45-26(4)48)39(62-30(8)52)24(2)33(64-42)22-60-28(6)50;1-10-14(9-26-12(3)21)28-18(25-8-6-5-7-15(23)24)16(19-11(2)20)17(10)27-13(4)22/h9-11,18-19,29-30,38-40,43-46,48-49H,12-17,20-28H2,1-8H3,(H,50,60)(H,51,54)(H,52,55)(H,53,61);23-24,31-33,36-39,41-42H,9-22H2,1-8H3,(H,43,53)(H,44,47)(H,45,48)(H,46,54)(H,55,56);10,14,16-18H,5-9H2,1-4H3,(H,19,20)(H,23,24)/t29-,30-,38-,39+,40+,43?,44+,45-,46-,48+,49+;23-,24?,31-,32+,33+,36?,37+,38-,39-,41+,42+;10-,14+,16+,17-,18+/m000/s1
• InChIKey: MDQFAGYEKLANKN-NOSKKBITSA-N
• XLogP: 4.15
• TPSA: 718.10 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 43
• Rotatable Bonds: 66
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2327.58
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	43

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 5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoic acid;benzyl (2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoate;(2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoic acid?

The IUPAC name of 5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoic acid;benzyl (2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoate;(2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoic acid (CID 159536325) is 5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoic acid;benzyl (2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoate;(2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoic acid.

What is the SMILES notation for 5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoic acid;benzyl (2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoate;(2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoic acid?

The canonical SMILES for 5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoic acid;benzyl (2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoate;(2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoic acid is CC(=O)NC1[C@H](OCCCCC(=O)NCCCC[C@H](NC(=O)CCCCO[C@@H]2O[C@H](COC(C)=O)C(C)[C@H](OC(C)=O)[C@H]2NC(C)=O)C(=O)O)O[C@H](COC(C)=O)[C@H](C)[C@@H]1OC(C)=O.CC(=O)NC1[C@H](OCCCCC(=O)NCCCC[C@H](NC(=O)CCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](C)[C@H](OC(C)=O)[C@H]2NC(C)=O)C(=O)OCc2ccccc2)O[C@H](COC(C)=O)[C@H](C)[C@@H]1OC(C)=O.CC(=O)N[C@H]1[C@H](OCCCCC(=O)O)O[C@H](COC(C)=O)[C@H](C)[C@@H]1OC(C)=O.

What is the InChIKey of 5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoic acid;benzyl (2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoate;(2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoic acid?

The InChIKey is MDQFAGYEKLANKN-NOSKKBITSA-N. The full InChI is InChI=1S/C49H74N4O18.C42H68N4O18.C18H29NO9/c1-29-39(27-65-33(5)56)70-48(43(51-31(3)54)45(29)68-35(7)58)63-24-16-13-21-41(60)50-23-15-12-20-38(47(62)67-26-37-18-10-9-11-19-37)53-42(61)22-14-17-25-64-49-44(52-32(4)55)46(69-36(8)59)30(2)40(71-49)28-66-34(6)57;1-23-32(21-59-27(5)49)63-41(36(44-25(3)47)38(23)61-29(7)51)57-19-13-10-16-34(53)43-18-12-9-15-31(40(55)56)46-35(54)17-11-14-20-58-42-37(45-26(4)48)39(62-30(8)52)24(2)33(64-42)22-60-28(6)50;1-10-14(9-26-12(3)21)28-18(25-8-6-5-7-15(23)24)16(19-11(2)20)17(10)27-13(4)22/h9-11,18-19,29-30,38-40,43-46,48-49H,12-17,20-28H2,1-8H3,(H,50,60)(H,51,54)(H,52,55)(H,53,61);23-24,31-33,36-39,41-42H,9-22H2,1-8H3,(H,43,53)(H,44,47)(H,45,48)(H,46,54)(H,55,56);10,14,16-18H,5-9H2,1-4H3,(H,19,20)(H,23,24)/t29-,30-,38-,39+,40+,43?,44+,45-,46-,48+,49+;23-,24?,31-,32+,33+,36?,37+,38-,39-,41+,42+;10-,14+,16+,17-,18+/m000/s1.

What are the key properties of 5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoic acid;benzyl (2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoate;(2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoic acid?

5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoic acid;benzyl (2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoate;(2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoic acid has a molecular weight of 2327.58 g/mol, XLogP of 4.15, 66 rotatable bonds, 11 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoic acid;benzyl (2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoate;(2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoic acid is sourced from PubChem (CID 159536325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).