[(Z,23R)-1-(dimethylamino)-4-ethyl-23-(oxolan-2-yloxy)nonacos-20-en-12-yl] hydrogen carbonate

C38H73NO5 — CID 121330803

IUPAC[(Z,23R)-1-(dimethylamino)-4-ethyl-23-(oxolan-2-yloxy)nonacos-20-en-12-yl] hydrogen carbonate
SMILESCCCCCC[C@H](C/C=C\CCCCCCCC(CCCCCCCC(CC)CCCN(C)C)OC(=O)O)OC1CCCO1
InChIInChI=1S/C38H73NO5/c1-5-7-8-19-27-35(43-37-31-24-33-42-37)28-20-15-11-9-10-12-16-21-29-36(44-38(40)41)30-22-17-13-14-18-25-34(6-2)26-23-32-39(3)4/h15,20,34-37H,5-14,16-19,21-33H2,1-4H3,(H,40,41)/b20-15-/t34?,35-,36?,37?/m1/s1
InChIKeyWOWAXNBHKQXFTD-YAEATMCQSA-N
MW624.00 g/mol
LogP11.32
Rot. Bonds31

About [(Z,23R)-1-(dimethylamino)-4-ethyl-23-(oxolan-2-yloxy)nonacos-20-en-12-yl] hydrogen carbonate

[(Z,23R)-1-(dimethylamino)-4-ethyl-23-(oxolan-2-yloxy)nonacos-20-en-12-yl] hydrogen carbonate (PubChem CID 121330803) has the molecular formula C38H73NO5 and a molecular weight of 624.00 g/mol. Its IUPAC name is [(Z,23R)-1-(dimethylamino)-4-ethyl-23-(oxolan-2-yloxy)nonacos-20-en-12-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(Z,23R)-1-(dimethylamino)-4-ethyl-23-(oxolan-2-yloxy)nonacos-20-en-12-yl] hydrogen carbonate
PubChem CID121330803
Molecular FormulaC38H73NO5
Molecular Weight624.00 g/mol
Exact Mass623.55
IUPAC Name[(Z,23R)-1-(dimethylamino)-4-ethyl-23-(oxolan-2-yloxy)nonacos-20-en-12-yl] hydrogen carbonate
SMILESCCCCCC[C@H](C/C=C\CCCCCCCC(CCCCCCCC(CC)CCCN(C)C)OC(=O)O)OC1CCCO1
InChIInChI=1S/C38H73NO5/c1-5-7-8-19-27-35(43-37-31-24-33-42-37)28-20-15-11-9-10-12-16-21-29-36(44-38(40)41)30-22-17-13-14-18-25-34(6-2)26-23-32-39(3)4/h15,20,34-37H,5-14,16-19,21-33H2,1-4H3,(H,40,41)/b20-15-/t34?,35-,36?,37?/m1/s1
InChIKeyWOWAXNBHKQXFTD-YAEATMCQSA-N
XLogP11.32
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.00
LogP ≤ 511.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z,23R)-1-(dimethylamino)-4-ethyl-23-(oxolan-2-yloxy)nonacos-20-en-12-yl] hydrogen carbonate?
The IUPAC name of [(Z,23R)-1-(dimethylamino)-4-ethyl-23-(oxolan-2-yloxy)nonacos-20-en-12-yl] hydrogen carbonate (CID 121330803) is [(Z,23R)-1-(dimethylamino)-4-ethyl-23-(oxolan-2-yloxy)nonacos-20-en-12-yl] hydrogen carbonate.
What is the SMILES notation for [(Z,23R)-1-(dimethylamino)-4-ethyl-23-(oxolan-2-yloxy)nonacos-20-en-12-yl] hydrogen carbonate?
The canonical SMILES for [(Z,23R)-1-(dimethylamino)-4-ethyl-23-(oxolan-2-yloxy)nonacos-20-en-12-yl] hydrogen carbonate is CCCCCC[C@H](C/C=C\CCCCCCCC(CCCCCCCC(CC)CCCN(C)C)OC(=O)O)OC1CCCO1.
What is the InChIKey of [(Z,23R)-1-(dimethylamino)-4-ethyl-23-(oxolan-2-yloxy)nonacos-20-en-12-yl] hydrogen carbonate?
The InChIKey is WOWAXNBHKQXFTD-YAEATMCQSA-N. The full InChI is InChI=1S/C38H73NO5/c1-5-7-8-19-27-35(43-37-31-24-33-42-37)28-20-15-11-9-10-12-16-21-29-36(44-38(40)41)30-22-17-13-14-18-25-34(6-2)26-23-32-39(3)4/h15,20,34-37H,5-14,16-19,21-33H2,1-4H3,(H,40,41)/b20-15-/t34?,35-,36?,37?/m1/s1.
What are the key properties of [(Z,23R)-1-(dimethylamino)-4-ethyl-23-(oxolan-2-yloxy)nonacos-20-en-12-yl] hydrogen carbonate?
[(Z,23R)-1-(dimethylamino)-4-ethyl-23-(oxolan-2-yloxy)nonacos-20-en-12-yl] hydrogen carbonate has a molecular weight of 624.00 g/mol, XLogP of 11.32, 31 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,23R)-1-(dimethylamino)-4-ethyl-23-(oxolan-2-yloxy)nonacos-20-en-12-yl] hydrogen carbonate is sourced from PubChem (CID 121330803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).