(4S,7E,10S,13E,16S)-4,10,16-trimethyl-11-(2-phenylethyl)-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,9,12,15-pentone

C24H27NO7 — CID 54763754

IUPAC(4S,7E,10S,13E,16S)-4,10,16-trimethyl-11-(2-phenylethyl)-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,9,12,15-pentone
SMILESC[C@@H]1OC(=O)C[C@H](C)OC(=O)/C=C/C(=O)[C@H](C)N(CCc2ccccc2)C(=O)/C=C/C1=O
InChIInChI=1S/C24H27NO7/c1-16-15-24(30)32-18(3)21(27)9-11-22(28)25(14-13-19-7-5-4-6-8-19)17(2)20(26)10-12-23(29)31-16/h4-12,16-18H,13-15H2,1-3H3/b11-9+,12-10+/t16-,17-,18-/m0/s1
InChIKeyNHICJGAASDQXHO-SEVVERAPSA-N
MW441.48 g/mol
LogP1.96
Rot. Bonds3

About (4S,7E,10S,13E,16S)-4,10,16-trimethyl-11-(2-phenylethyl)-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,9,12,15-pentone

(4S,7E,10S,13E,16S)-4,10,16-trimethyl-11-(2-phenylethyl)-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,9,12,15-pentone (PubChem CID 54763754) has the molecular formula C24H27NO7 and a molecular weight of 441.48 g/mol. Its IUPAC name is (4S,7E,10S,13E,16S)-4,10,16-trimethyl-11-(2-phenylethyl)-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,9,12,15-pentone.

Molecular Properties

Compound Name(4S,7E,10S,13E,16S)-4,10,16-trimethyl-11-(2-phenylethyl)-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,9,12,15-pentone
PubChem CID54763754
Molecular FormulaC24H27NO7
Molecular Weight441.48 g/mol
Exact Mass441.18
IUPAC Name(4S,7E,10S,13E,16S)-4,10,16-trimethyl-11-(2-phenylethyl)-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,9,12,15-pentone
SMILESC[C@@H]1OC(=O)C[C@H](C)OC(=O)/C=C/C(=O)[C@H](C)N(CCc2ccccc2)C(=O)/C=C/C1=O
InChIInChI=1S/C24H27NO7/c1-16-15-24(30)32-18(3)21(27)9-11-22(28)25(14-13-19-7-5-4-6-8-19)17(2)20(26)10-12-23(29)31-16/h4-12,16-18H,13-15H2,1-3H3/b11-9+,12-10+/t16-,17-,18-/m0/s1
InChIKeyNHICJGAASDQXHO-SEVVERAPSA-N
XLogP1.96
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4S,7E,10S,13E,16S)-4,10,16-trimethyl-11-(2-phenylethyl)-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,9,12,15-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7E,10S,13E,16S)-4,10,16-trimethyl-11-(2-phenylethyl)-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,9,12,15-pentone?
The IUPAC name of (4S,7E,10S,13E,16S)-4,10,16-trimethyl-11-(2-phenylethyl)-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,9,12,15-pentone (CID 54763754) is (4S,7E,10S,13E,16S)-4,10,16-trimethyl-11-(2-phenylethyl)-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,9,12,15-pentone.
What is the SMILES notation for (4S,7E,10S,13E,16S)-4,10,16-trimethyl-11-(2-phenylethyl)-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,9,12,15-pentone?
The canonical SMILES for (4S,7E,10S,13E,16S)-4,10,16-trimethyl-11-(2-phenylethyl)-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,9,12,15-pentone is C[C@@H]1OC(=O)C[C@H](C)OC(=O)/C=C/C(=O)[C@H](C)N(CCc2ccccc2)C(=O)/C=C/C1=O.
What is the InChIKey of (4S,7E,10S,13E,16S)-4,10,16-trimethyl-11-(2-phenylethyl)-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,9,12,15-pentone?
The InChIKey is NHICJGAASDQXHO-SEVVERAPSA-N. The full InChI is InChI=1S/C24H27NO7/c1-16-15-24(30)32-18(3)21(27)9-11-22(28)25(14-13-19-7-5-4-6-8-19)17(2)20(26)10-12-23(29)31-16/h4-12,16-18H,13-15H2,1-3H3/b11-9+,12-10+/t16-,17-,18-/m0/s1.
What are the key properties of (4S,7E,10S,13E,16S)-4,10,16-trimethyl-11-(2-phenylethyl)-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,9,12,15-pentone?
(4S,7E,10S,13E,16S)-4,10,16-trimethyl-11-(2-phenylethyl)-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,9,12,15-pentone has a molecular weight of 441.48 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7E,10S,13E,16S)-4,10,16-trimethyl-11-(2-phenylethyl)-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,9,12,15-pentone is sourced from PubChem (CID 54763754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).