[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] (3R)-3-(4-methyl-2,5-dioxofuran-3-yl)butanoate

C34H52O9 — CID 45271336

IUPAC[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] (3R)-3-(4-methyl-2,5-dioxofuran-3-yl)butanoate
SMILESC=C/C(=C/C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](C)C1=C(C)C(=O)OC1=O)CC
InChIInChI=1S/C34H52O9/c1-10-26(11-2)17-27(35)15-20(4)14-19(3)12-13-28(36)23(7)30(38)18-29(37)22(6)25(9)42-31(39)16-21(5)32-24(8)33(40)43-34(32)41/h10,17,19-23,25,28-29,36-37H,1,11-16,18H2,2-9H3/b26-17-/t19-,20+,21+,22+,23-,25+,28-,29+/m0/s1
InChIKeyFBVNXBCHCMKFIO-IVQVYTEOSA-N
MW604.78 g/mol
LogP5.22
Rot. Bonds20

About [(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] (3R)-3-(4-methyl-2,5-dioxofuran-3-yl)butanoate

[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] (3R)-3-(4-methyl-2,5-dioxofuran-3-yl)butanoate (PubChem CID 45271336) has the molecular formula C34H52O9 and a molecular weight of 604.78 g/mol. Its IUPAC name is [(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] (3R)-3-(4-methyl-2,5-dioxofuran-3-yl)butanoate.

Molecular Properties

Compound Name[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] (3R)-3-(4-methyl-2,5-dioxofuran-3-yl)butanoate
PubChem CID45271336
Molecular FormulaC34H52O9
Molecular Weight604.78 g/mol
Exact Mass604.36
IUPAC Name[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] (3R)-3-(4-methyl-2,5-dioxofuran-3-yl)butanoate
SMILESC=C/C(=C/C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](C)C1=C(C)C(=O)OC1=O)CC
InChIInChI=1S/C34H52O9/c1-10-26(11-2)17-27(35)15-20(4)14-19(3)12-13-28(36)23(7)30(38)18-29(37)22(6)25(9)42-31(39)16-21(5)32-24(8)33(40)43-34(32)41/h10,17,19-23,25,28-29,36-37H,1,11-16,18H2,2-9H3/b26-17-/t19-,20+,21+,22+,23-,25+,28-,29+/m0/s1
InChIKeyFBVNXBCHCMKFIO-IVQVYTEOSA-N
XLogP5.22
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.78
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] (3R)-3-(4-methyl-2,5-dioxofuran-3-yl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] (3R)-3-(4-methyl-2,5-dioxofuran-3-yl)butanoate?
The IUPAC name of [(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] (3R)-3-(4-methyl-2,5-dioxofuran-3-yl)butanoate (CID 45271336) is [(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] (3R)-3-(4-methyl-2,5-dioxofuran-3-yl)butanoate.
What is the SMILES notation for [(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] (3R)-3-(4-methyl-2,5-dioxofuran-3-yl)butanoate?
The canonical SMILES for [(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] (3R)-3-(4-methyl-2,5-dioxofuran-3-yl)butanoate is C=C/C(=C/C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](C)C1=C(C)C(=O)OC1=O)CC.
What is the InChIKey of [(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] (3R)-3-(4-methyl-2,5-dioxofuran-3-yl)butanoate?
The InChIKey is FBVNXBCHCMKFIO-IVQVYTEOSA-N. The full InChI is InChI=1S/C34H52O9/c1-10-26(11-2)17-27(35)15-20(4)14-19(3)12-13-28(36)23(7)30(38)18-29(37)22(6)25(9)42-31(39)16-21(5)32-24(8)33(40)43-34(32)41/h10,17,19-23,25,28-29,36-37H,1,11-16,18H2,2-9H3/b26-17-/t19-,20+,21+,22+,23-,25+,28-,29+/m0/s1.
What are the key properties of [(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] (3R)-3-(4-methyl-2,5-dioxofuran-3-yl)butanoate?
[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] (3R)-3-(4-methyl-2,5-dioxofuran-3-yl)butanoate has a molecular weight of 604.78 g/mol, XLogP of 5.22, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] (3R)-3-(4-methyl-2,5-dioxofuran-3-yl)butanoate is sourced from PubChem (CID 45271336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).