[(Z)-[9-[(2S,3R,6E)-3-acetyloxy-6-(2-acetyloxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-ylidene]amino] benzoate

C31H43NO7 — CID 88723540

IUPAC[(Z)-[9-[(2S,3R,6E)-3-acetyloxy-6-(2-acetyloxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-ylidene]amino] benzoate
SMILESCC(=O)OC/C=C1\CC[C@@H](OC(C)=O)[C@](C)(CCCC(C)/C(CC=C(C)C)=N\OC(=O)c2ccccc2)OC1
InChIInChI=1S/C31H43NO7/c1-22(2)14-16-28(32-39-30(35)27-12-8-7-9-13-27)23(3)11-10-19-31(6)29(38-25(5)34)17-15-26(21-37-31)18-20-36-24(4)33/h7-9,12-14,18,23,29H,10-11,15-17,19-21H2,1-6H3/b26-18+,32-28-/t23?,29-,31+/m1/s1
InChIKeyFCYJYCIEMZFOCU-ZBTORQIUSA-N
MW541.69 g/mol
LogP6.35
Rot. Bonds12

About [(Z)-[9-[(2S,3R,6E)-3-acetyloxy-6-(2-acetyloxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-ylidene]amino] benzoate

[(Z)-[9-[(2S,3R,6E)-3-acetyloxy-6-(2-acetyloxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-ylidene]amino] benzoate (PubChem CID 88723540) has the molecular formula C31H43NO7 and a molecular weight of 541.69 g/mol. Its IUPAC name is [(Z)-[9-[(2S,3R,6E)-3-acetyloxy-6-(2-acetyloxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-ylidene]amino] benzoate.

Molecular Properties

Compound Name[(Z)-[9-[(2S,3R,6E)-3-acetyloxy-6-(2-acetyloxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-ylidene]amino] benzoate
PubChem CID88723540
Molecular FormulaC31H43NO7
Molecular Weight541.69 g/mol
Exact Mass541.30
IUPAC Name[(Z)-[9-[(2S,3R,6E)-3-acetyloxy-6-(2-acetyloxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-ylidene]amino] benzoate
SMILESCC(=O)OC/C=C1\CC[C@@H](OC(C)=O)[C@](C)(CCCC(C)/C(CC=C(C)C)=N\OC(=O)c2ccccc2)OC1
InChIInChI=1S/C31H43NO7/c1-22(2)14-16-28(32-39-30(35)27-12-8-7-9-13-27)23(3)11-10-19-31(6)29(38-25(5)34)17-15-26(21-37-31)18-20-36-24(4)33/h7-9,12-14,18,23,29H,10-11,15-17,19-21H2,1-6H3/b26-18+,32-28-/t23?,29-,31+/m1/s1
InChIKeyFCYJYCIEMZFOCU-ZBTORQIUSA-N
XLogP6.35
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 [(Z)-[9-[(2S,3R,6E)-3-acetyloxy-6-(2-acetyloxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-ylidene]amino] benzoate?
The IUPAC name of [(Z)-[9-[(2S,3R,6E)-3-acetyloxy-6-(2-acetyloxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-ylidene]amino] benzoate (CID 88723540) is [(Z)-[9-[(2S,3R,6E)-3-acetyloxy-6-(2-acetyloxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-ylidene]amino] benzoate.
What is the SMILES notation for [(Z)-[9-[(2S,3R,6E)-3-acetyloxy-6-(2-acetyloxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-ylidene]amino] benzoate?
The canonical SMILES for [(Z)-[9-[(2S,3R,6E)-3-acetyloxy-6-(2-acetyloxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-ylidene]amino] benzoate is CC(=O)OC/C=C1\CC[C@@H](OC(C)=O)[C@](C)(CCCC(C)/C(CC=C(C)C)=N\OC(=O)c2ccccc2)OC1.
What is the InChIKey of [(Z)-[9-[(2S,3R,6E)-3-acetyloxy-6-(2-acetyloxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-ylidene]amino] benzoate?
The InChIKey is FCYJYCIEMZFOCU-ZBTORQIUSA-N. The full InChI is InChI=1S/C31H43NO7/c1-22(2)14-16-28(32-39-30(35)27-12-8-7-9-13-27)23(3)11-10-19-31(6)29(38-25(5)34)17-15-26(21-37-31)18-20-36-24(4)33/h7-9,12-14,18,23,29H,10-11,15-17,19-21H2,1-6H3/b26-18+,32-28-/t23?,29-,31+/m1/s1.
What are the key properties of [(Z)-[9-[(2S,3R,6E)-3-acetyloxy-6-(2-acetyloxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-ylidene]amino] benzoate?
[(Z)-[9-[(2S,3R,6E)-3-acetyloxy-6-(2-acetyloxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-ylidene]amino] benzoate has a molecular weight of 541.69 g/mol, XLogP of 6.35, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[9-[(2S,3R,6E)-3-acetyloxy-6-(2-acetyloxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-ylidene]amino] benzoate is sourced from PubChem (CID 88723540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).