(2E,4E)-10-[(2S,4S,5S,8R,9S,10R)-4,10-dihydroxy-5,8,9-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-ethyl-8-hydroxy-8-methylundeca-2,4-dienamide

C26H45NO6 — CID 57337139

IUPAC(2E,4E)-10-[(2S,4S,5S,8R,9S,10R)-4,10-dihydroxy-5,8,9-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-ethyl-8-hydroxy-8-methylundeca-2,4-dienamide
SMILESCCC(/C=C/C(N)=O)=C\CCC(C)(O)CC(C)[C@@H]1C[C@H](O)[C@H](C)C2(C[C@@H](O)[C@H](C)[C@@H](C)O2)O1
InChIInChI=1S/C26H45NO6/c1-7-20(10-11-24(27)30)9-8-12-25(6,31)14-16(2)23-13-21(28)18(4)26(33-23)15-22(29)17(3)19(5)32-26/h9-11,16-19,21-23,28-29,31H,7-8,12-15H2,1-6H3,(H2,27,30)/b11-10+,20-9+/t16?,17-,18+,19-,21+,22-,23+,25?,26?/m1/s1
InChIKeyBRDKYDDCHQOQKS-XSVFKHNESA-N
MW467.65 g/mol
LogP3.21
Rot. Bonds9

About (2E,4E)-10-[(2S,4S,5S,8R,9S,10R)-4,10-dihydroxy-5,8,9-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-ethyl-8-hydroxy-8-methylundeca-2,4-dienamide

(2E,4E)-10-[(2S,4S,5S,8R,9S,10R)-4,10-dihydroxy-5,8,9-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-ethyl-8-hydroxy-8-methylundeca-2,4-dienamide (PubChem CID 57337139) has the molecular formula C26H45NO6 and a molecular weight of 467.65 g/mol. Its IUPAC name is (2E,4E)-10-[(2S,4S,5S,8R,9S,10R)-4,10-dihydroxy-5,8,9-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-ethyl-8-hydroxy-8-methylundeca-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-10-[(2S,4S,5S,8R,9S,10R)-4,10-dihydroxy-5,8,9-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-ethyl-8-hydroxy-8-methylundeca-2,4-dienamide
PubChem CID57337139
Molecular FormulaC26H45NO6
Molecular Weight467.65 g/mol
Exact Mass467.32
IUPAC Name(2E,4E)-10-[(2S,4S,5S,8R,9S,10R)-4,10-dihydroxy-5,8,9-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-ethyl-8-hydroxy-8-methylundeca-2,4-dienamide
SMILESCCC(/C=C/C(N)=O)=C\CCC(C)(O)CC(C)[C@@H]1C[C@H](O)[C@H](C)C2(C[C@@H](O)[C@H](C)[C@@H](C)O2)O1
InChIInChI=1S/C26H45NO6/c1-7-20(10-11-24(27)30)9-8-12-25(6,31)14-16(2)23-13-21(28)18(4)26(33-23)15-22(29)17(3)19(5)32-26/h9-11,16-19,21-23,28-29,31H,7-8,12-15H2,1-6H3,(H2,27,30)/b11-10+,20-9+/t16?,17-,18+,19-,21+,22-,23+,25?,26?/m1/s1
InChIKeyBRDKYDDCHQOQKS-XSVFKHNESA-N
XLogP3.21
TPSA122.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.65
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2E,4E)-10-[(2S,4S,5S,8R,9S,10R)-4,10-dihydroxy-5,8,9-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-ethyl-8-hydroxy-8-methylundeca-2,4-dienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-10-[(2S,4S,5S,8R,9S,10R)-4,10-dihydroxy-5,8,9-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-ethyl-8-hydroxy-8-methylundeca-2,4-dienamide?
The IUPAC name of (2E,4E)-10-[(2S,4S,5S,8R,9S,10R)-4,10-dihydroxy-5,8,9-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-ethyl-8-hydroxy-8-methylundeca-2,4-dienamide (CID 57337139) is (2E,4E)-10-[(2S,4S,5S,8R,9S,10R)-4,10-dihydroxy-5,8,9-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-ethyl-8-hydroxy-8-methylundeca-2,4-dienamide.
What is the SMILES notation for (2E,4E)-10-[(2S,4S,5S,8R,9S,10R)-4,10-dihydroxy-5,8,9-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-ethyl-8-hydroxy-8-methylundeca-2,4-dienamide?
The canonical SMILES for (2E,4E)-10-[(2S,4S,5S,8R,9S,10R)-4,10-dihydroxy-5,8,9-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-ethyl-8-hydroxy-8-methylundeca-2,4-dienamide is CCC(/C=C/C(N)=O)=C\CCC(C)(O)CC(C)[C@@H]1C[C@H](O)[C@H](C)C2(C[C@@H](O)[C@H](C)[C@@H](C)O2)O1.
What is the InChIKey of (2E,4E)-10-[(2S,4S,5S,8R,9S,10R)-4,10-dihydroxy-5,8,9-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-ethyl-8-hydroxy-8-methylundeca-2,4-dienamide?
The InChIKey is BRDKYDDCHQOQKS-XSVFKHNESA-N. The full InChI is InChI=1S/C26H45NO6/c1-7-20(10-11-24(27)30)9-8-12-25(6,31)14-16(2)23-13-21(28)18(4)26(33-23)15-22(29)17(3)19(5)32-26/h9-11,16-19,21-23,28-29,31H,7-8,12-15H2,1-6H3,(H2,27,30)/b11-10+,20-9+/t16?,17-,18+,19-,21+,22-,23+,25?,26?/m1/s1.
What are the key properties of (2E,4E)-10-[(2S,4S,5S,8R,9S,10R)-4,10-dihydroxy-5,8,9-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-ethyl-8-hydroxy-8-methylundeca-2,4-dienamide?
(2E,4E)-10-[(2S,4S,5S,8R,9S,10R)-4,10-dihydroxy-5,8,9-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-ethyl-8-hydroxy-8-methylundeca-2,4-dienamide has a molecular weight of 467.65 g/mol, XLogP of 3.21, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-10-[(2S,4S,5S,8R,9S,10R)-4,10-dihydroxy-5,8,9-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-ethyl-8-hydroxy-8-methylundeca-2,4-dienamide is sourced from PubChem (CID 57337139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).