(2E,4E,6E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]hepta-2,4,6-trienoic acid

C24H27NO6 — CID 6444288

IUPAC(2E,4E,6E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]hepta-2,4,6-trienoic acid
SMILESO=C(O)/C=C/C=C/C=C/[C@@]1(O)C=C(NC(=O)/C=C/C=C/C2CCCCC2)C(=O)[C@@H]2O[C@@H]21
InChIInChI=1S/C24H27NO6/c26-19(13-8-7-12-17-10-4-3-5-11-17)25-18-16-24(30,23-22(31-23)21(18)29)15-9-2-1-6-14-20(27)28/h1-2,6-9,12-17,22-23,30H,3-5,10-11H2,(H,25,26)(H,27,28)/b2-1+,12-7+,13-8+,14-6+,15-9+/t22-,23-,24+/m0/s1
InChIKeyBUSGWUFLNHIBPT-XYBORKQMSA-N
MW425.48 g/mol
LogP2.51
Rot. Bonds8

About (2E,4E,6E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]hepta-2,4,6-trienoic acid

(2E,4E,6E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]hepta-2,4,6-trienoic acid (PubChem CID 6444288) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is (2E,4E,6E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]hepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]hepta-2,4,6-trienoic acid
PubChem CID6444288
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name(2E,4E,6E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]hepta-2,4,6-trienoic acid
SMILESO=C(O)/C=C/C=C/C=C/[C@@]1(O)C=C(NC(=O)/C=C/C=C/C2CCCCC2)C(=O)[C@@H]2O[C@@H]21
InChIInChI=1S/C24H27NO6/c26-19(13-8-7-12-17-10-4-3-5-11-17)25-18-16-24(30,23-22(31-23)21(18)29)15-9-2-1-6-14-20(27)28/h1-2,6-9,12-17,22-23,30H,3-5,10-11H2,(H,25,26)(H,27,28)/b2-1+,12-7+,13-8+,14-6+,15-9+/t22-,23-,24+/m0/s1
InChIKeyBUSGWUFLNHIBPT-XYBORKQMSA-N
XLogP2.51
TPSA116.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2E,4E,6E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]hepta-2,4,6-trienoic acid with MolForge

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Launch Full Analysis

Related Compounds

Manumycin
CID 6438330
Asukamycin
CID 6441014
(2E,4E,6R)-N-[(1S,5R,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide
CID 11981008
(2E,4E)-N-[5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide
CID 5387246
U-62162
CID 6439619
U 56407
CID 6439820
EI-1511-3
CID 10696525
EI-1625-2
CID 10743861
EI-1511-5
CID 10792075
(3E,5E)-N-[5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3,5,7-trimethylundeca-3,5-dienamide
CID 44332289
Manumycin C
CID 139584455
N-[5-hydroxy-5-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-9-methyldeca-2,4,6-trienamide
CID 137344

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]hepta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]hepta-2,4,6-trienoic acid (CID 6444288) is (2E,4E,6E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]hepta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]hepta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]hepta-2,4,6-trienoic acid is O=C(O)/C=C/C=C/C=C/[C@@]1(O)C=C(NC(=O)/C=C/C=C/C2CCCCC2)C(=O)[C@@H]2O[C@@H]21.
What is the InChIKey of (2E,4E,6E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]hepta-2,4,6-trienoic acid?
The InChIKey is BUSGWUFLNHIBPT-XYBORKQMSA-N. The full InChI is InChI=1S/C24H27NO6/c26-19(13-8-7-12-17-10-4-3-5-11-17)25-18-16-24(30,23-22(31-23)21(18)29)15-9-2-1-6-14-20(27)28/h1-2,6-9,12-17,22-23,30H,3-5,10-11H2,(H,25,26)(H,27,28)/b2-1+,12-7+,13-8+,14-6+,15-9+/t22-,23-,24+/m0/s1.
What are the key properties of (2E,4E,6E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]hepta-2,4,6-trienoic acid?
(2E,4E,6E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]hepta-2,4,6-trienoic acid has a molecular weight of 425.48 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]hepta-2,4,6-trienoic acid is sourced from PubChem (CID 6444288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).