1-[4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]butyl]-1-dodecylurea

C29H56N2O12 — CID 70463400

About 1-[4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]butyl]-1-dodecylurea

1-[4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]butyl]-1-dodecylurea (PubChem CID 70463400) has the molecular formula C29H56N2O12 and a molecular weight of 624.77 g/mol. Its IUPAC name is 1-[4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]butyl]-1-dodecylurea.

Molecular Properties

• Compound Name: 1-[4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]butyl]-1-dodecylurea
• PubChem CID: 70463400
• Molecular Formula: C29H56N2O12
• Molecular Weight: 624.77 g/mol
• Exact Mass: 624.38
• IUPAC Name: 1-[4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]butyl]-1-dodecylurea
• SMILES: CCCCCCCCCCCCN(CCCCOC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)C(N)=O
• InChI: InChI=1S/C29H56N2O12/c1-2-3-4-5-6-7-8-9-10-11-14-31(28(30)39)15-12-13-16-40-18-21-22(34)24(36)25(37)27(41-21)43-29(19-33)26(38)23(35)20(17-32)42-29/h20-27,32-38H,2-19H2,1H3,(H2,30,39)/t20-,21-,22-,23-,24+,25-,26+,27-,29+/m1/s1
• InChIKey: YHEJYUIMCGPCPL-QPCOIHLASA-N
• XLogP: -0.29
• TPSA: 224.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.77
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]butyl]-1-dodecylurea?

The IUPAC name of 1-[4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]butyl]-1-dodecylurea (CID 70463400) is 1-[4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]butyl]-1-dodecylurea.

What is the SMILES notation for 1-[4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]butyl]-1-dodecylurea?

The canonical SMILES for 1-[4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]butyl]-1-dodecylurea is CCCCCCCCCCCCN(CCCCOC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)C(N)=O.

What is the InChIKey of 1-[4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]butyl]-1-dodecylurea?

The InChIKey is YHEJYUIMCGPCPL-QPCOIHLASA-N. The full InChI is InChI=1S/C29H56N2O12/c1-2-3-4-5-6-7-8-9-10-11-14-31(28(30)39)15-12-13-16-40-18-21-22(34)24(36)25(37)27(41-21)43-29(19-33)26(38)23(35)20(17-32)42-29/h20-27,32-38H,2-19H2,1H3,(H2,30,39)/t20-,21-,22-,23-,24+,25-,26+,27-,29+/m1/s1.

What are the key properties of 1-[4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]butyl]-1-dodecylurea?

1-[4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]butyl]-1-dodecylurea has a molecular weight of 624.77 g/mol, XLogP of -0.29, 22 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]butyl]-1-dodecylurea is sourced from PubChem (CID 70463400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).