[(E)-(3-carboxyoxy-2-ethyl-12-hydroxy-9,11,13-trimethyl-14-oxo-oxacyclotetradec-6-ylidene)amino] acetate

C21H35NO8 — CID 140901124

IUPAC[(E)-(3-carboxyoxy-2-ethyl-12-hydroxy-9,11,13-trimethyl-14-oxo-oxacyclotetradec-6-ylidene)amino] acetate
SMILESCCC1OC(=O)C(C)C(O)C(C)CC(C)CC/C(=N\OC(C)=O)CCC1OC(=O)O
InChIInChI=1S/C21H35NO8/c1-6-17-18(29-21(26)27)10-9-16(22-30-15(5)23)8-7-12(2)11-13(3)19(24)14(4)20(25)28-17/h12-14,17-19,24H,6-11H2,1-5H3,(H,26,27)/b22-16+
InChIKeyAWYSCOKBBFPMRS-CJLVFECKSA-N
MW429.51 g/mol
LogP3.52
Rot. Bonds3

About [(E)-(3-carboxyoxy-2-ethyl-12-hydroxy-9,11,13-trimethyl-14-oxo-oxacyclotetradec-6-ylidene)amino] acetate

[(E)-(3-carboxyoxy-2-ethyl-12-hydroxy-9,11,13-trimethyl-14-oxo-oxacyclotetradec-6-ylidene)amino] acetate (PubChem CID 140901124) has the molecular formula C21H35NO8 and a molecular weight of 429.51 g/mol. Its IUPAC name is [(E)-(3-carboxyoxy-2-ethyl-12-hydroxy-9,11,13-trimethyl-14-oxo-oxacyclotetradec-6-ylidene)amino] acetate.

Molecular Properties

Compound Name[(E)-(3-carboxyoxy-2-ethyl-12-hydroxy-9,11,13-trimethyl-14-oxo-oxacyclotetradec-6-ylidene)amino] acetate
PubChem CID140901124
Molecular FormulaC21H35NO8
Molecular Weight429.51 g/mol
Exact Mass429.24
IUPAC Name[(E)-(3-carboxyoxy-2-ethyl-12-hydroxy-9,11,13-trimethyl-14-oxo-oxacyclotetradec-6-ylidene)amino] acetate
SMILESCCC1OC(=O)C(C)C(O)C(C)CC(C)CC/C(=N\OC(C)=O)CCC1OC(=O)O
InChIInChI=1S/C21H35NO8/c1-6-17-18(29-21(26)27)10-9-16(22-30-15(5)23)8-7-12(2)11-13(3)19(24)14(4)20(25)28-17/h12-14,17-19,24H,6-11H2,1-5H3,(H,26,27)/b22-16+
InChIKeyAWYSCOKBBFPMRS-CJLVFECKSA-N
XLogP3.52
TPSA131.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(3-carboxyoxy-2-ethyl-12-hydroxy-9,11,13-trimethyl-14-oxo-oxacyclotetradec-6-ylidene)amino] acetate?
The IUPAC name of [(E)-(3-carboxyoxy-2-ethyl-12-hydroxy-9,11,13-trimethyl-14-oxo-oxacyclotetradec-6-ylidene)amino] acetate (CID 140901124) is [(E)-(3-carboxyoxy-2-ethyl-12-hydroxy-9,11,13-trimethyl-14-oxo-oxacyclotetradec-6-ylidene)amino] acetate.
What is the SMILES notation for [(E)-(3-carboxyoxy-2-ethyl-12-hydroxy-9,11,13-trimethyl-14-oxo-oxacyclotetradec-6-ylidene)amino] acetate?
The canonical SMILES for [(E)-(3-carboxyoxy-2-ethyl-12-hydroxy-9,11,13-trimethyl-14-oxo-oxacyclotetradec-6-ylidene)amino] acetate is CCC1OC(=O)C(C)C(O)C(C)CC(C)CC/C(=N\OC(C)=O)CCC1OC(=O)O.
What is the InChIKey of [(E)-(3-carboxyoxy-2-ethyl-12-hydroxy-9,11,13-trimethyl-14-oxo-oxacyclotetradec-6-ylidene)amino] acetate?
The InChIKey is AWYSCOKBBFPMRS-CJLVFECKSA-N. The full InChI is InChI=1S/C21H35NO8/c1-6-17-18(29-21(26)27)10-9-16(22-30-15(5)23)8-7-12(2)11-13(3)19(24)14(4)20(25)28-17/h12-14,17-19,24H,6-11H2,1-5H3,(H,26,27)/b22-16+.
What are the key properties of [(E)-(3-carboxyoxy-2-ethyl-12-hydroxy-9,11,13-trimethyl-14-oxo-oxacyclotetradec-6-ylidene)amino] acetate?
[(E)-(3-carboxyoxy-2-ethyl-12-hydroxy-9,11,13-trimethyl-14-oxo-oxacyclotetradec-6-ylidene)amino] acetate has a molecular weight of 429.51 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-carboxyoxy-2-ethyl-12-hydroxy-9,11,13-trimethyl-14-oxo-oxacyclotetradec-6-ylidene)amino] acetate is sourced from PubChem (CID 140901124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).