12-[2-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoic acid

C39H66N4O15 — CID 137353193

About 12-[2-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoic acid

12-[2-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoic acid (PubChem CID 137353193) has the molecular formula C39H66N4O15 and a molecular weight of 830.97 g/mol. Its IUPAC name is 12-[2-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoic acid.

Molecular Properties

• Compound Name: 12-[2-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoic acid
• PubChem CID: 137353193
• Molecular Formula: C39H66N4O15
• Molecular Weight: 830.97 g/mol
• Exact Mass: 830.45
• IUPAC Name: 12-[2-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoic acid
• SMILES: CC(=O)N[C@H]1[C@H](OCCCCC(=O)NCCCNC(=O)CCOCCNC(=O)CCCCCCCCCCC(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C39H66N4O15/c1-27(44)43-36-38(57-30(4)47)37(56-29(3)46)31(26-55-28(2)45)58-39(36)54-23-14-13-17-32(48)40-20-15-21-41-34(50)19-24-53-25-22-42-33(49)16-11-9-7-5-6-8-10-12-18-35(51)52/h31,36-39H,5-26H2,1-4H3,(H,40,48)(H,41,50)(H,42,49)(H,43,44)(H,51,52)/t31-,36-,37+,38-,39-/m1/s1
• InChIKey: PHVFPJJJGILHTG-IHRMROALSA-N
• XLogP: 1.96
• TPSA: 260.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.97
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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 12-[2-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoic acid?

The IUPAC name of 12-[2-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoic acid (CID 137353193) is 12-[2-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoic acid.

What is the SMILES notation for 12-[2-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoic acid?

The canonical SMILES for 12-[2-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoic acid is CC(=O)N[C@H]1[C@H](OCCCCC(=O)NCCCNC(=O)CCOCCNC(=O)CCCCCCCCCCC(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of 12-[2-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoic acid?

The InChIKey is PHVFPJJJGILHTG-IHRMROALSA-N. The full InChI is InChI=1S/C39H66N4O15/c1-27(44)43-36-38(57-30(4)47)37(56-29(3)46)31(26-55-28(2)45)58-39(36)54-23-14-13-17-32(48)40-20-15-21-41-34(50)19-24-53-25-22-42-33(49)16-11-9-7-5-6-8-10-12-18-35(51)52/h31,36-39H,5-26H2,1-4H3,(H,40,48)(H,41,50)(H,42,49)(H,43,44)(H,51,52)/t31-,36-,37+,38-,39-/m1/s1.

What are the key properties of 12-[2-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoic acid?

12-[2-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoic acid has a molecular weight of 830.97 g/mol, XLogP of 1.96, 32 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoic acid is sourced from PubChem (CID 137353193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).