(3E,5E,11E,13E,15E)-8,10,18-trihydroxy-15-methyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azabicyclo[15.3.0]icosa-3,5,11,13,15-pentaen-2-one

C28H39NO4 — CID 72941785

IUPAC(3E,5E,11E,13E,15E)-8,10,18-trihydroxy-15-methyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azabicyclo[15.3.0]icosa-3,5,11,13,15-pentaen-2-one
SMILESCCC/C=C/C=C/CC1CC(O)C2/C=C(C)/C=C/C=C/C(O)CC(O)C/C=C/C=C/C(=O)N12
InChIInChI=1S/C28H39NO4/c1-3-4-5-6-7-9-15-23-20-27(32)26-19-22(2)14-12-13-17-25(31)21-24(30)16-10-8-11-18-28(33)29(23)26/h5-14,17-19,23-27,30-32H,3-4,15-16,20-21H2,1-2H3/b6-5+,9-7+,10-8+,14-12+,17-13+,18-11+,22-19+
InChIKeyUZWHYVNVJGOQJX-RZXOGLDXSA-N
MW453.62 g/mol
LogP4.31
Rot. Bonds5

About (3E,5E,11E,13E,15E)-8,10,18-trihydroxy-15-methyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azabicyclo[15.3.0]icosa-3,5,11,13,15-pentaen-2-one

(3E,5E,11E,13E,15E)-8,10,18-trihydroxy-15-methyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azabicyclo[15.3.0]icosa-3,5,11,13,15-pentaen-2-one (PubChem CID 72941785) has the molecular formula C28H39NO4 and a molecular weight of 453.62 g/mol. Its IUPAC name is (3E,5E,11E,13E,15E)-8,10,18-trihydroxy-15-methyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azabicyclo[15.3.0]icosa-3,5,11,13,15-pentaen-2-one.

Molecular Properties

Compound Name(3E,5E,11E,13E,15E)-8,10,18-trihydroxy-15-methyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azabicyclo[15.3.0]icosa-3,5,11,13,15-pentaen-2-one
PubChem CID72941785
Molecular FormulaC28H39NO4
Molecular Weight453.62 g/mol
Exact Mass453.29
IUPAC Name(3E,5E,11E,13E,15E)-8,10,18-trihydroxy-15-methyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azabicyclo[15.3.0]icosa-3,5,11,13,15-pentaen-2-one
SMILESCCC/C=C/C=C/CC1CC(O)C2/C=C(C)/C=C/C=C/C(O)CC(O)C/C=C/C=C/C(=O)N12
InChIInChI=1S/C28H39NO4/c1-3-4-5-6-7-9-15-23-20-27(32)26-19-22(2)14-12-13-17-25(31)21-24(30)16-10-8-11-18-28(33)29(23)26/h5-14,17-19,23-27,30-32H,3-4,15-16,20-21H2,1-2H3/b6-5+,9-7+,10-8+,14-12+,17-13+,18-11+,22-19+
InChIKeyUZWHYVNVJGOQJX-RZXOGLDXSA-N
XLogP4.31
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.62
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E,5E,11E,13E,15E)-8,10,18-trihydroxy-15-methyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azabicyclo[15.3.0]icosa-3,5,11,13,15-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,11E,13E,15E)-8,10,18-trihydroxy-15-methyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azabicyclo[15.3.0]icosa-3,5,11,13,15-pentaen-2-one?
The IUPAC name of (3E,5E,11E,13E,15E)-8,10,18-trihydroxy-15-methyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azabicyclo[15.3.0]icosa-3,5,11,13,15-pentaen-2-one (CID 72941785) is (3E,5E,11E,13E,15E)-8,10,18-trihydroxy-15-methyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azabicyclo[15.3.0]icosa-3,5,11,13,15-pentaen-2-one.
What is the SMILES notation for (3E,5E,11E,13E,15E)-8,10,18-trihydroxy-15-methyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azabicyclo[15.3.0]icosa-3,5,11,13,15-pentaen-2-one?
The canonical SMILES for (3E,5E,11E,13E,15E)-8,10,18-trihydroxy-15-methyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azabicyclo[15.3.0]icosa-3,5,11,13,15-pentaen-2-one is CCC/C=C/C=C/CC1CC(O)C2/C=C(C)/C=C/C=C/C(O)CC(O)C/C=C/C=C/C(=O)N12.
What is the InChIKey of (3E,5E,11E,13E,15E)-8,10,18-trihydroxy-15-methyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azabicyclo[15.3.0]icosa-3,5,11,13,15-pentaen-2-one?
The InChIKey is UZWHYVNVJGOQJX-RZXOGLDXSA-N. The full InChI is InChI=1S/C28H39NO4/c1-3-4-5-6-7-9-15-23-20-27(32)26-19-22(2)14-12-13-17-25(31)21-24(30)16-10-8-11-18-28(33)29(23)26/h5-14,17-19,23-27,30-32H,3-4,15-16,20-21H2,1-2H3/b6-5+,9-7+,10-8+,14-12+,17-13+,18-11+,22-19+.
What are the key properties of (3E,5E,11E,13E,15E)-8,10,18-trihydroxy-15-methyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azabicyclo[15.3.0]icosa-3,5,11,13,15-pentaen-2-one?
(3E,5E,11E,13E,15E)-8,10,18-trihydroxy-15-methyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azabicyclo[15.3.0]icosa-3,5,11,13,15-pentaen-2-one has a molecular weight of 453.62 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,11E,13E,15E)-8,10,18-trihydroxy-15-methyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azabicyclo[15.3.0]icosa-3,5,11,13,15-pentaen-2-one is sourced from PubChem (CID 72941785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).