(2E,4E)-16-[[2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-13,13-difluoro-9,11-dihydroxy-16-(hydroxymethoxy)-12,12-dimethylhexadeca-2,4-dienoic acid

C29H47F2NO9 — CID 143918720

IUPAC(2E,4E)-16-[[2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-13,13-difluoro-9,11-dihydroxy-16-(hydroxymethoxy)-12,12-dimethylhexadeca-2,4-dienoic acid
SMILESC=C1CC(C(O)C(=O)NC(CCC(F)(F)C(C)(C)C(O)CC(O)CCC/C=C/C=C/C(=O)O)OCO)OC(C)[C@@H]1C
InChIInChI=1S/C29H47F2NO9/c1-18-15-22(41-20(3)19(18)2)26(38)27(39)32-24(40-17-33)13-14-29(30,31)28(4,5)23(35)16-21(34)11-9-7-6-8-10-12-25(36)37/h6,8,10,12,19-24,26,33-35,38H,1,7,9,11,13-17H2,2-5H3,(H,32,39)(H,36,37)/b8-6+,12-10+/t19-,20?,21?,22?,23?,24?,26?/m1/s1
InChIKeyKNACYIPGRGDUBB-BKGCQOQBSA-N
MW591.69 g/mol
LogP3.05
Rot. Bonds18

About (2E,4E)-16-[[2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-13,13-difluoro-9,11-dihydroxy-16-(hydroxymethoxy)-12,12-dimethylhexadeca-2,4-dienoic acid

(2E,4E)-16-[[2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-13,13-difluoro-9,11-dihydroxy-16-(hydroxymethoxy)-12,12-dimethylhexadeca-2,4-dienoic acid (PubChem CID 143918720) has the molecular formula C29H47F2NO9 and a molecular weight of 591.69 g/mol. Its IUPAC name is (2E,4E)-16-[[2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-13,13-difluoro-9,11-dihydroxy-16-(hydroxymethoxy)-12,12-dimethylhexadeca-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-16-[[2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-13,13-difluoro-9,11-dihydroxy-16-(hydroxymethoxy)-12,12-dimethylhexadeca-2,4-dienoic acid
PubChem CID143918720
Molecular FormulaC29H47F2NO9
Molecular Weight591.69 g/mol
Exact Mass591.32
IUPAC Name(2E,4E)-16-[[2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-13,13-difluoro-9,11-dihydroxy-16-(hydroxymethoxy)-12,12-dimethylhexadeca-2,4-dienoic acid
SMILESC=C1CC(C(O)C(=O)NC(CCC(F)(F)C(C)(C)C(O)CC(O)CCC/C=C/C=C/C(=O)O)OCO)OC(C)[C@@H]1C
InChIInChI=1S/C29H47F2NO9/c1-18-15-22(41-20(3)19(18)2)26(38)27(39)32-24(40-17-33)13-14-29(30,31)28(4,5)23(35)16-21(34)11-9-7-6-8-10-12-25(36)37/h6,8,10,12,19-24,26,33-35,38H,1,7,9,11,13-17H2,2-5H3,(H,32,39)(H,36,37)/b8-6+,12-10+/t19-,20?,21?,22?,23?,24?,26?/m1/s1
InChIKeyKNACYIPGRGDUBB-BKGCQOQBSA-N
XLogP3.05
TPSA165.78 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 53.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-16-[[2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-13,13-difluoro-9,11-dihydroxy-16-(hydroxymethoxy)-12,12-dimethylhexadeca-2,4-dienoic acid?
The IUPAC name of (2E,4E)-16-[[2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-13,13-difluoro-9,11-dihydroxy-16-(hydroxymethoxy)-12,12-dimethylhexadeca-2,4-dienoic acid (CID 143918720) is (2E,4E)-16-[[2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-13,13-difluoro-9,11-dihydroxy-16-(hydroxymethoxy)-12,12-dimethylhexadeca-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-16-[[2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-13,13-difluoro-9,11-dihydroxy-16-(hydroxymethoxy)-12,12-dimethylhexadeca-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-16-[[2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-13,13-difluoro-9,11-dihydroxy-16-(hydroxymethoxy)-12,12-dimethylhexadeca-2,4-dienoic acid is C=C1CC(C(O)C(=O)NC(CCC(F)(F)C(C)(C)C(O)CC(O)CCC/C=C/C=C/C(=O)O)OCO)OC(C)[C@@H]1C.
What is the InChIKey of (2E,4E)-16-[[2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-13,13-difluoro-9,11-dihydroxy-16-(hydroxymethoxy)-12,12-dimethylhexadeca-2,4-dienoic acid?
The InChIKey is KNACYIPGRGDUBB-BKGCQOQBSA-N. The full InChI is InChI=1S/C29H47F2NO9/c1-18-15-22(41-20(3)19(18)2)26(38)27(39)32-24(40-17-33)13-14-29(30,31)28(4,5)23(35)16-21(34)11-9-7-6-8-10-12-25(36)37/h6,8,10,12,19-24,26,33-35,38H,1,7,9,11,13-17H2,2-5H3,(H,32,39)(H,36,37)/b8-6+,12-10+/t19-,20?,21?,22?,23?,24?,26?/m1/s1.
What are the key properties of (2E,4E)-16-[[2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-13,13-difluoro-9,11-dihydroxy-16-(hydroxymethoxy)-12,12-dimethylhexadeca-2,4-dienoic acid?
(2E,4E)-16-[[2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-13,13-difluoro-9,11-dihydroxy-16-(hydroxymethoxy)-12,12-dimethylhexadeca-2,4-dienoic acid has a molecular weight of 591.69 g/mol, XLogP of 3.05, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-16-[[2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-13,13-difluoro-9,11-dihydroxy-16-(hydroxymethoxy)-12,12-dimethylhexadeca-2,4-dienoic acid is sourced from PubChem (CID 143918720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).