(2E,4E,6E,8E)-3,7-dimethyl-N-[4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

C32H43NO5 — CID 10391981

IUPAC(2E,4E,6E,8E)-3,7-dimethyl-N-[4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(C[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc2)C(C)(C)CCC1
InChIInChI=1S/C32H43NO5/c1-21(11-16-26-23(3)10-7-17-32(26,4)5)8-6-9-22(2)18-29(35)33-25-14-12-24(13-15-25)19-28-31(37)30(36)27(34)20-38-28/h6,8-9,11-16,18,27-28,30-31,34,36-37H,7,10,17,19-20H2,1-5H3,(H,33,35)/b9-6+,16-11+,21-8+,22-18+/t27-,28+,30+,31+/m1/s1
InChIKeyGHGPGAQLXIVZGQ-NUFFLHBKSA-N
MW521.70 g/mol
LogP5.18
Rot. Bonds8

About (2E,4E,6E,8E)-3,7-dimethyl-N-[4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

(2E,4E,6E,8E)-3,7-dimethyl-N-[4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 10391981) has the molecular formula C32H43NO5 and a molecular weight of 521.70 g/mol. Its IUPAC name is (2E,4E,6E,8E)-3,7-dimethyl-N-[4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

Molecular Properties

Compound Name(2E,4E,6E,8E)-3,7-dimethyl-N-[4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
PubChem CID10391981
Molecular FormulaC32H43NO5
Molecular Weight521.70 g/mol
Exact Mass521.31
IUPAC Name(2E,4E,6E,8E)-3,7-dimethyl-N-[4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(C[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc2)C(C)(C)CCC1
InChIInChI=1S/C32H43NO5/c1-21(11-16-26-23(3)10-7-17-32(26,4)5)8-6-9-22(2)18-29(35)33-25-14-12-24(13-15-25)19-28-31(37)30(36)27(34)20-38-28/h6,8-9,11-16,18,27-28,30-31,34,36-37H,7,10,17,19-20H2,1-5H3,(H,33,35)/b9-6+,16-11+,21-8+,22-18+/t27-,28+,30+,31+/m1/s1
InChIKeyGHGPGAQLXIVZGQ-NUFFLHBKSA-N
XLogP5.18
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E,4E,6E,8E)-3,7-dimethyl-N-[4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,4E,6E,8E)-N-(4-methoxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 6385696
(2E,4E,6E,8E)-N-(4-aminophenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 23434925
(2R,3R,4S,5S)-6-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 10370355
ethyl 4-[[(2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]benzoate
CID 124519039
(2E,4E,6E,8E)-N-(1,3-benzodioxol-5-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 56662985
[4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl] 3-hydroxybutanoate
CID 91209347
sodium 4-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]-4-oxobutanoate
CID 142657707
[4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl] propyl hydrogen phosphate
CID 91275637
N-(3-chloro-4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 85435595
2-[3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-hydroxyphenyl]acetic acid
CID 87584664
N'-(4-fluorophenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenehydrazide
CID 173046527
N'-(4-chlorophenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenehydrazide
CID 173046456

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-N-[4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-N-[4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 10391981) is (2E,4E,6E,8E)-3,7-dimethyl-N-[4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.
What is the SMILES notation for (2E,4E,6E,8E)-3,7-dimethyl-N-[4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The canonical SMILES for (2E,4E,6E,8E)-3,7-dimethyl-N-[4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(C[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc2)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6E,8E)-3,7-dimethyl-N-[4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The InChIKey is GHGPGAQLXIVZGQ-NUFFLHBKSA-N. The full InChI is InChI=1S/C32H43NO5/c1-21(11-16-26-23(3)10-7-17-32(26,4)5)8-6-9-22(2)18-29(35)33-25-14-12-24(13-15-25)19-28-31(37)30(36)27(34)20-38-28/h6,8-9,11-16,18,27-28,30-31,34,36-37H,7,10,17,19-20H2,1-5H3,(H,33,35)/b9-6+,16-11+,21-8+,22-18+/t27-,28+,30+,31+/m1/s1.
What are the key properties of (2E,4E,6E,8E)-3,7-dimethyl-N-[4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
(2E,4E,6E,8E)-3,7-dimethyl-N-[4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 521.70 g/mol, XLogP of 5.18, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-3,7-dimethyl-N-[4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 10391981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).