(5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol;ethane

C20H39NO3S — CID 143954777

IUPAC(5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol;ethane
SMILESCC.CC/C=C\C(=C/CC(O)CC(N)(O)O)SCC1CCCCCC1
InChIInChI=1S/C18H33NO3S.C2H6/c1-2-3-10-17(12-11-16(20)13-18(19,21)22)23-14-15-8-6-4-5-7-9-15;1-2/h3,10,12,15-16,20-22H,2,4-9,11,13-14,19H2,1H3;1-2H3/b10-3-,17-12+;
InChIKeyWTEZKMVHCYBYDM-NVONCUJRSA-N
MW373.60 g/mol
LogP4.30
Rot. Bonds9

About (5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol;ethane

(5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol;ethane (PubChem CID 143954777) has the molecular formula C20H39NO3S and a molecular weight of 373.60 g/mol. Its IUPAC name is (5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol;ethane.

Molecular Properties

Compound Name(5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol;ethane
PubChem CID143954777
Molecular FormulaC20H39NO3S
Molecular Weight373.60 g/mol
Exact Mass373.27
IUPAC Name(5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol;ethane
SMILESCC.CC/C=C\C(=C/CC(O)CC(N)(O)O)SCC1CCCCCC1
InChIInChI=1S/C18H33NO3S.C2H6/c1-2-3-10-17(12-11-16(20)13-18(19,21)22)23-14-15-8-6-4-5-7-9-15;1-2/h3,10,12,15-16,20-22H,2,4-9,11,13-14,19H2,1H3;1-2H3/b10-3-,17-12+;
InChIKeyWTEZKMVHCYBYDM-NVONCUJRSA-N
XLogP4.30
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.60
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol;propane
CID 143954872
(5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol
CID 143954778
(5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol
CID 143954873

Frequently Asked Questions

What is the IUPAC name of (5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol;ethane?
The IUPAC name of (5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol;ethane (CID 143954777) is (5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol;ethane.
What is the SMILES notation for (5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol;ethane?
The canonical SMILES for (5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol;ethane is CC.CC/C=C\C(=C/CC(O)CC(N)(O)O)SCC1CCCCCC1.
What is the InChIKey of (5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol;ethane?
The InChIKey is WTEZKMVHCYBYDM-NVONCUJRSA-N. The full InChI is InChI=1S/C18H33NO3S.C2H6/c1-2-3-10-17(12-11-16(20)13-18(19,21)22)23-14-15-8-6-4-5-7-9-15;1-2/h3,10,12,15-16,20-22H,2,4-9,11,13-14,19H2,1H3;1-2H3/b10-3-,17-12+;.
What are the key properties of (5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol;ethane?
(5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol;ethane has a molecular weight of 373.60 g/mol, XLogP of 4.30, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol;ethane is sourced from PubChem (CID 143954777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).