2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid

C26H39NO6S — CID 10051401

IUPAC2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC(CS(=O)(=O)O)C(=O)OC(C)C)C(C)(C)CCC1
InChIInChI=1S/C26H39NO6S/c1-18(2)33-25(29)23(17-34(30,31)32)27-24(28)16-20(4)11-8-10-19(3)13-14-22-21(5)12-9-15-26(22,6)7/h8,10-11,13-14,16,18,23H,9,12,15,17H2,1-7H3,(H,27,28)(H,30,31,32)/b11-8+,14-13+,19-10+,20-16+
InChIKeyODFLAZJXYZRLAJ-NUAALOKZSA-N
MW493.67 g/mol
LogP4.84
Rot. Bonds10

About 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid

2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid (PubChem CID 10051401) has the molecular formula C26H39NO6S and a molecular weight of 493.67 g/mol. Its IUPAC name is 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid
PubChem CID10051401
Molecular FormulaC26H39NO6S
Molecular Weight493.67 g/mol
Exact Mass493.25
IUPAC Name2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC(CS(=O)(=O)O)C(=O)OC(C)C)C(C)(C)CCC1
InChIInChI=1S/C26H39NO6S/c1-18(2)33-25(29)23(17-34(30,31)32)27-24(28)16-20(4)11-8-10-19(3)13-14-22-21(5)12-9-15-26(22,6)7/h8,10-11,13-14,16,18,23H,9,12,15,17H2,1-7H3,(H,27,28)(H,30,31,32)/b11-8+,14-13+,19-10+,20-16+
InChIKeyODFLAZJXYZRLAJ-NUAALOKZSA-N
XLogP4.84
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid with MolForge

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Related Compounds

(2R)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-methoxy-3-oxopropane-1-sulfonic acid
CID 58619769
(2R)-3-amino-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxopropane-1-sulfonic acid
CID 58619773
(2R)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxo-3-propoxypropane-1-sulfonic acid
CID 58619771
(2R)-3-(dimethylamino)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxopropane-1-sulfonic acid
CID 91568877
4-amino-3-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-oxobutane-1-sulfonic acid
CID 11754199
2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-sulfobutanoic acid
CID 10096052
methyl 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoate
CID 11617948
ethyl 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-hydroxypropanoate
CID 44592752
(2S)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentanoic acid
CID 6505333
(2R)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfanylpropanoic acid
CID 15015799
(2R)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfinopropanoic acid
CID 90955789
(2E,4E,6E,8E)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 89373029

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid?
The IUPAC name of 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid (CID 10051401) is 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid.
What is the SMILES notation for 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid?
The canonical SMILES for 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC(CS(=O)(=O)O)C(=O)OC(C)C)C(C)(C)CCC1.
What is the InChIKey of 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid?
The InChIKey is ODFLAZJXYZRLAJ-NUAALOKZSA-N. The full InChI is InChI=1S/C26H39NO6S/c1-18(2)33-25(29)23(17-34(30,31)32)27-24(28)16-20(4)11-8-10-19(3)13-14-22-21(5)12-9-15-26(22,6)7/h8,10-11,13-14,16,18,23H,9,12,15,17H2,1-7H3,(H,27,28)(H,30,31,32)/b11-8+,14-13+,19-10+,20-16+.
What are the key properties of 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid?
2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid has a molecular weight of 493.67 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid is sourced from PubChem (CID 10051401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).