[(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[2-[13-aminotridecoxy(hydroxy)phosphoryl]oxyethoxy]-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate

C67H131N3O21P2 — CID 25171670

About [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[2-[13-aminotridecoxy(hydroxy)phosphoryl]oxyethoxy]-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate

[(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[2-[13-aminotridecoxy(hydroxy)phosphoryl]oxyethoxy]-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate (PubChem CID 25171670) has the molecular formula C67H131N3O21P2 and a molecular weight of 1376.73 g/mol. Its IUPAC name is [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[2-[13-aminotridecoxy(hydroxy)phosphoryl]oxyethoxy]-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate.

Molecular Properties

• Compound Name: [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[2-[13-aminotridecoxy(hydroxy)phosphoryl]oxyethoxy]-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
• PubChem CID: 25171670
• Molecular Formula: C67H131N3O21P2
• Molecular Weight: 1376.73 g/mol
• Exact Mass: 1375.88
• IUPAC Name: [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[2-[13-aminotridecoxy(hydroxy)phosphoryl]oxyethoxy]-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OCCOP(=O)(O)OCCCCCCCCCCCCCN)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1O
• InChI: InChI=1S/C67H131N3O21P2/c1-4-7-10-13-16-22-27-32-37-42-53(72)49-57(73)69-60-63(77)62(76)56(90-66(60)84-47-48-87-93(82,83)86-46-41-36-31-26-21-19-20-25-30-35-40-45-68)52-85-67-61(64(78)65(55(51-71)89-67)91-92(79,80)81)70-58(74)50-54(43-38-33-28-23-17-14-11-8-5-2)88-59(75)44-39-34-29-24-18-15-12-9-6-3/h53-56,60-67,71-72,76-78H,4-52,68H2,1-3H3,(H,69,73)(H,70,74)(H,82,83)(H2,79,80,81)/t53-,54-,55-,56-,60-,61-,62-,63-,64-,65-,66+,67-/m1/s1
• InChIKey: XIJGVYMEXQMROV-OTRAUYBBSA-N
• XLogP: 11.19
• TPSA: 371.11 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 62
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1376.73
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[2-[13-aminotridecoxy(hydroxy)phosphoryl]oxyethoxy]-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate?

The IUPAC name of [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[2-[13-aminotridecoxy(hydroxy)phosphoryl]oxyethoxy]-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate (CID 25171670) is [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[2-[13-aminotridecoxy(hydroxy)phosphoryl]oxyethoxy]-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate.

What is the SMILES notation for [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[2-[13-aminotridecoxy(hydroxy)phosphoryl]oxyethoxy]-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate?

The canonical SMILES for [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[2-[13-aminotridecoxy(hydroxy)phosphoryl]oxyethoxy]-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OCCOP(=O)(O)OCCCCCCCCCCCCCN)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1O.

What is the InChIKey of [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[2-[13-aminotridecoxy(hydroxy)phosphoryl]oxyethoxy]-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate?

The InChIKey is XIJGVYMEXQMROV-OTRAUYBBSA-N. The full InChI is InChI=1S/C67H131N3O21P2/c1-4-7-10-13-16-22-27-32-37-42-53(72)49-57(73)69-60-63(77)62(76)56(90-66(60)84-47-48-87-93(82,83)86-46-41-36-31-26-21-19-20-25-30-35-40-45-68)52-85-67-61(64(78)65(55(51-71)89-67)91-92(79,80)81)70-58(74)50-54(43-38-33-28-23-17-14-11-8-5-2)88-59(75)44-39-34-29-24-18-15-12-9-6-3/h53-56,60-67,71-72,76-78H,4-52,68H2,1-3H3,(H,69,73)(H,70,74)(H,82,83)(H2,79,80,81)/t53-,54-,55-,56-,60-,61-,62-,63-,64-,65-,66+,67-/m1/s1.

What are the key properties of [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[2-[13-aminotridecoxy(hydroxy)phosphoryl]oxyethoxy]-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate?

[(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[2-[13-aminotridecoxy(hydroxy)phosphoryl]oxyethoxy]-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate has a molecular weight of 1376.73 g/mol, XLogP of 11.19, 62 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[2-[13-aminotridecoxy(hydroxy)phosphoryl]oxyethoxy]-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate is sourced from PubChem (CID 25171670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).