ethane;N-[(2R,3R,7S,8R,9R,10R,13E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,9,10,16,18-heptamethyl-5-oxo-13-(4-pyrazol-1-ylphenoxy)imino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

C38H58N4O8 — CID 172943582

About ethane;N-[(2R,3R,7S,8R,9R,10R,13E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,9,10,16,18-heptamethyl-5-oxo-13-(4-pyrazol-1-ylphenoxy)imino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

ethane;N-[(2R,3R,7S,8R,9R,10R,13E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,9,10,16,18-heptamethyl-5-oxo-13-(4-pyrazol-1-ylphenoxy)imino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (PubChem CID 172943582) has the molecular formula C38H58N4O8 and a molecular weight of 698.90 g/mol. Its IUPAC name is ethane;N-[(2R,3R,7S,8R,9R,10R,13E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,9,10,16,18-heptamethyl-5-oxo-13-(4-pyrazol-1-ylphenoxy)imino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.

Molecular Properties

• Compound Name: ethane;N-[(2R,3R,7S,8R,9R,10R,13E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,9,10,16,18-heptamethyl-5-oxo-13-(4-pyrazol-1-ylphenoxy)imino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
• PubChem CID: 172943582
• Molecular Formula: C38H58N4O8
• Molecular Weight: 698.90 g/mol
• Exact Mass: 698.43
• IUPAC Name: ethane;N-[(2R,3R,7S,8R,9R,10R,13E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,9,10,16,18-heptamethyl-5-oxo-13-(4-pyrazol-1-ylphenoxy)imino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
• SMILES: CC.CC[C@H]1OC(=O)C(C)[C@@H](O)[C@H](C)[C@@H](C)[C@@]2(C)C[C@@H](C)/C(=N\C(C)=O)C(C)C(OC/C(=N\Oc3ccc(-n4cccn4)cc3)CO2)[C@]1(C)O
• InChI: InChI=1S/C36H52N4O8.C2H6/c1-10-30-36(9,44)33-23(4)31(38-26(7)41)21(2)18-35(8,25(6)22(3)32(42)24(5)34(43)47-30)46-20-27(19-45-33)39-48-29-14-12-28(13-15-29)40-17-11-16-37-40;1-2/h11-17,21-25,30,32-33,42,44H,10,18-20H2,1-9H3;1-2H3/b38-31+,39-27+;/t21-,22-,23?,24?,25-,30-,32+,33?,35-,36-;/m1./s1
• InChIKey: AKRQKNPJGUADGK-UIJAMGDGSA-N
• XLogP: 5.81
• TPSA: 154.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.90
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(2R,3R,7S,8R,9R,10R,13E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,9,10,16,18-heptamethyl-5-oxo-13-(4-pyrazol-1-ylphenoxy)imino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The IUPAC name of ethane;N-[(2R,3R,7S,8R,9R,10R,13E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,9,10,16,18-heptamethyl-5-oxo-13-(4-pyrazol-1-ylphenoxy)imino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (CID 172943582) is ethane;N-[(2R,3R,7S,8R,9R,10R,13E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,9,10,16,18-heptamethyl-5-oxo-13-(4-pyrazol-1-ylphenoxy)imino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.

What is the SMILES notation for ethane;N-[(2R,3R,7S,8R,9R,10R,13E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,9,10,16,18-heptamethyl-5-oxo-13-(4-pyrazol-1-ylphenoxy)imino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The canonical SMILES for ethane;N-[(2R,3R,7S,8R,9R,10R,13E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,9,10,16,18-heptamethyl-5-oxo-13-(4-pyrazol-1-ylphenoxy)imino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is CC.CC[C@H]1OC(=O)C(C)[C@@H](O)[C@H](C)[C@@H](C)[C@@]2(C)C[C@@H](C)/C(=N\C(C)=O)C(C)C(OC/C(=N\Oc3ccc(-n4cccn4)cc3)CO2)[C@]1(C)O.

What is the InChIKey of ethane;N-[(2R,3R,7S,8R,9R,10R,13E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,9,10,16,18-heptamethyl-5-oxo-13-(4-pyrazol-1-ylphenoxy)imino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The InChIKey is AKRQKNPJGUADGK-UIJAMGDGSA-N. The full InChI is InChI=1S/C36H52N4O8.C2H6/c1-10-30-36(9,44)33-23(4)31(38-26(7)41)21(2)18-35(8,25(6)22(3)32(42)24(5)34(43)47-30)46-20-27(19-45-33)39-48-29-14-12-28(13-15-29)40-17-11-16-37-40;1-2/h11-17,21-25,30,32-33,42,44H,10,18-20H2,1-9H3;1-2H3/b38-31+,39-27+;/t21-,22-,23?,24?,25-,30-,32+,33?,35-,36-;/m1./s1.

What are the key properties of ethane;N-[(2R,3R,7S,8R,9R,10R,13E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,9,10,16,18-heptamethyl-5-oxo-13-(4-pyrazol-1-ylphenoxy)imino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

ethane;N-[(2R,3R,7S,8R,9R,10R,13E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,9,10,16,18-heptamethyl-5-oxo-13-(4-pyrazol-1-ylphenoxy)imino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide has a molecular weight of 698.90 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[(2R,3R,7S,8R,9R,10R,13E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,9,10,16,18-heptamethyl-5-oxo-13-(4-pyrazol-1-ylphenoxy)imino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is sourced from PubChem (CID 172943582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).