[1-[[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate

C37H69NO8 — CID 56616696

IUPAC[1-[[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)N[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](O)CO
InChIInChI=1S/C37H69NO8/c1-5-7-9-11-13-15-16-18-20-22-24-26-32(42)43-29(25-23-21-19-17-14-12-10-8-6-2)27-31(41)38-33-34(30(40)28-39)44-36-35(33)45-37(3,4)46-36/h29-30,33-36,39-40H,5-28H2,1-4H3,(H,38,41)/t29?,30-,33-,34-,35-,36-/m1/s1
InChIKeyMHWMPILJGKWKPO-AUCCVMKVSA-N
MW655.96 g/mol
LogP7.62
Rot. Bonds28

About [1-[[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate

[1-[[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate (PubChem CID 56616696) has the molecular formula C37H69NO8 and a molecular weight of 655.96 g/mol. Its IUPAC name is [1-[[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate.

Molecular Properties

Compound Name[1-[[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate
PubChem CID56616696
Molecular FormulaC37H69NO8
Molecular Weight655.96 g/mol
Exact Mass655.50
IUPAC Name[1-[[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)N[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](O)CO
InChIInChI=1S/C37H69NO8/c1-5-7-9-11-13-15-16-18-20-22-24-26-32(42)43-29(25-23-21-19-17-14-12-10-8-6-2)27-31(41)38-33-34(30(40)28-39)44-36-35(33)45-37(3,4)46-36/h29-30,33-36,39-40H,5-28H2,1-4H3,(H,38,41)/t29?,30-,33-,34-,35-,36-/m1/s1
InChIKeyMHWMPILJGKWKPO-AUCCVMKVSA-N
XLogP7.62
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.96
LogP ≤ 57.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-[[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate?
The IUPAC name of [1-[[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate (CID 56616696) is [1-[[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate.
What is the SMILES notation for [1-[[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate?
The canonical SMILES for [1-[[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)N[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](O)CO.
What is the InChIKey of [1-[[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate?
The InChIKey is MHWMPILJGKWKPO-AUCCVMKVSA-N. The full InChI is InChI=1S/C37H69NO8/c1-5-7-9-11-13-15-16-18-20-22-24-26-32(42)43-29(25-23-21-19-17-14-12-10-8-6-2)27-31(41)38-33-34(30(40)28-39)44-36-35(33)45-37(3,4)46-36/h29-30,33-36,39-40H,5-28H2,1-4H3,(H,38,41)/t29?,30-,33-,34-,35-,36-/m1/s1.
What are the key properties of [1-[[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate?
[1-[[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate has a molecular weight of 655.96 g/mol, XLogP of 7.62, 28 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate is sourced from PubChem (CID 56616696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).