5-amino-6-[(2,3,4-trihydroxycyclohexyl)methyl]cyclohexane-1,2,4-triol;ethane;methanol

C18H41NO7 — CID 91469129

IUPAC5-amino-6-[(2,3,4-trihydroxycyclohexyl)methyl]cyclohexane-1,2,4-triol;ethane;methanol
SMILESCC.CC.CO.NC1C(O)CC(O)C(O)C1CC1CCC(O)C(O)C1O
InChIInChI=1S/C13H25NO6.2C2H6.CH4O/c14-10-6(12(19)9(17)4-8(10)16)3-5-1-2-7(15)13(20)11(5)18;3*1-2/h5-13,15-20H,1-4,14H2;2*1-2H3;2H,1H3
InChIKeyPCXHIFNCYVAWGZ-UHFFFAOYSA-N
MW383.53 g/mol
LogP-1.04
Rot. Bonds2

About 5-amino-6-[(2,3,4-trihydroxycyclohexyl)methyl]cyclohexane-1,2,4-triol;ethane;methanol

5-amino-6-[(2,3,4-trihydroxycyclohexyl)methyl]cyclohexane-1,2,4-triol;ethane;methanol (PubChem CID 91469129) has the molecular formula C18H41NO7 and a molecular weight of 383.53 g/mol. Its IUPAC name is 5-amino-6-[(2,3,4-trihydroxycyclohexyl)methyl]cyclohexane-1,2,4-triol;ethane;methanol.

Molecular Properties

Compound Name5-amino-6-[(2,3,4-trihydroxycyclohexyl)methyl]cyclohexane-1,2,4-triol;ethane;methanol
PubChem CID91469129
Molecular FormulaC18H41NO7
Molecular Weight383.53 g/mol
Exact Mass383.29
IUPAC Name5-amino-6-[(2,3,4-trihydroxycyclohexyl)methyl]cyclohexane-1,2,4-triol;ethane;methanol
SMILESCC.CC.CO.NC1C(O)CC(O)C(O)C1CC1CCC(O)C(O)C1O
InChIInChI=1S/C13H25NO6.2C2H6.CH4O/c14-10-6(12(19)9(17)4-8(10)16)3-5-1-2-7(15)13(20)11(5)18;3*1-2/h5-13,15-20H,1-4,14H2;2*1-2H3;2H,1H3
InChIKeyPCXHIFNCYVAWGZ-UHFFFAOYSA-N
XLogP-1.04
TPSA167.63 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.53
LogP ≤ 5-1.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[(2,3,4-trihydroxycyclohexyl)methyl]cyclohexane-1,2,4-triol;ethane;methanol?
The IUPAC name of 5-amino-6-[(2,3,4-trihydroxycyclohexyl)methyl]cyclohexane-1,2,4-triol;ethane;methanol (CID 91469129) is 5-amino-6-[(2,3,4-trihydroxycyclohexyl)methyl]cyclohexane-1,2,4-triol;ethane;methanol.
What is the SMILES notation for 5-amino-6-[(2,3,4-trihydroxycyclohexyl)methyl]cyclohexane-1,2,4-triol;ethane;methanol?
The canonical SMILES for 5-amino-6-[(2,3,4-trihydroxycyclohexyl)methyl]cyclohexane-1,2,4-triol;ethane;methanol is CC.CC.CO.NC1C(O)CC(O)C(O)C1CC1CCC(O)C(O)C1O.
What is the InChIKey of 5-amino-6-[(2,3,4-trihydroxycyclohexyl)methyl]cyclohexane-1,2,4-triol;ethane;methanol?
The InChIKey is PCXHIFNCYVAWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO6.2C2H6.CH4O/c14-10-6(12(19)9(17)4-8(10)16)3-5-1-2-7(15)13(20)11(5)18;3*1-2/h5-13,15-20H,1-4,14H2;2*1-2H3;2H,1H3.
What are the key properties of 5-amino-6-[(2,3,4-trihydroxycyclohexyl)methyl]cyclohexane-1,2,4-triol;ethane;methanol?
5-amino-6-[(2,3,4-trihydroxycyclohexyl)methyl]cyclohexane-1,2,4-triol;ethane;methanol has a molecular weight of 383.53 g/mol, XLogP of -1.04, 2 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-[(2,3,4-trihydroxycyclohexyl)methyl]cyclohexane-1,2,4-triol;ethane;methanol is sourced from PubChem (CID 91469129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).