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

C18H33NO3S — CID 143954778

IUPAC(5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol
SMILESCC/C=C\C(=C/CC(O)CC(N)(O)O)SCC1CCCCCC1
InChIInChI=1S/C18H33NO3S/c1-2-3-10-17(12-11-16(20)13-18(19,21)22)23-14-15-8-6-4-5-7-9-15/h3,10,12,15-16,20-22H,2,4-9,11,13-14,19H2,1H3/b10-3-,17-12+
InChIKeyKMGBOZXVIGWHJJ-XSOPHMJDSA-N
MW343.53 g/mol
LogP3.28
Rot. Bonds9

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

(5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol (PubChem CID 143954778) has the molecular formula C18H33NO3S and a molecular weight of 343.53 g/mol. Its IUPAC name is (5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol.

Molecular Properties

Compound Name(5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol
PubChem CID143954778
Molecular FormulaC18H33NO3S
Molecular Weight343.53 g/mol
Exact Mass343.22
IUPAC Name(5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol
SMILESCC/C=C\C(=C/CC(O)CC(N)(O)O)SCC1CCCCCC1
InChIInChI=1S/C18H33NO3S/c1-2-3-10-17(12-11-16(20)13-18(19,21)22)23-14-15-8-6-4-5-7-9-15/h3,10,12,15-16,20-22H,2,4-9,11,13-14,19H2,1H3/b10-3-,17-12+
InChIKeyKMGBOZXVIGWHJJ-XSOPHMJDSA-N
XLogP3.28
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.53
LogP ≤ 53.28
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-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol;ethane
CID 143954777
(5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol;propane
CID 143954872
(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?
The IUPAC name of (5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol (CID 143954778) is (5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol.
What is the SMILES notation for (5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol?
The canonical SMILES for (5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol is 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?
The InChIKey is KMGBOZXVIGWHJJ-XSOPHMJDSA-N. The full InChI is InChI=1S/C18H33NO3S/c1-2-3-10-17(12-11-16(20)13-18(19,21)22)23-14-15-8-6-4-5-7-9-15/h3,10,12,15-16,20-22H,2,4-9,11,13-14,19H2,1H3/b10-3-,17-12+.
What are the key properties of (5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol?
(5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol has a molecular weight of 343.53 g/mol, XLogP of 3.28, 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 is sourced from PubChem (CID 143954778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).