(3R,4R,5R,6R)-1-[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4R,5R,6R)-3,4,5,6-tetrahydroxyazepan-1-yl]hexyl]azepane-3,4,5,6-tetrol

C18H36N2O12 — CID 10672109

IUPAC(3R,4R,5R,6R)-1-[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4R,5R,6R)-3,4,5,6-tetrahydroxyazepan-1-yl]hexyl]azepane-3,4,5,6-tetrol
SMILESO[C@@H]([C@H](O)[C@H](O)CN1C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C1)[C@H](O)CN1C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C1
InChIInChI=1S/C18H36N2O12/c21-7-1-19(2-8(22)14(28)13(7)27)5-11(25)17(31)18(32)12(26)6-20-3-9(23)15(29)16(30)10(24)4-20/h7-18,21-32H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-/m1/s1
InChIKeyDWAGAOYEALZTTJ-FJWCAOGDSA-N
MW472.49 g/mol
LogP-8.05
Rot. Bonds7

About (3R,4R,5R,6R)-1-[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4R,5R,6R)-3,4,5,6-tetrahydroxyazepan-1-yl]hexyl]azepane-3,4,5,6-tetrol

(3R,4R,5R,6R)-1-[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4R,5R,6R)-3,4,5,6-tetrahydroxyazepan-1-yl]hexyl]azepane-3,4,5,6-tetrol (PubChem CID 10672109) has the molecular formula C18H36N2O12 and a molecular weight of 472.49 g/mol. Its IUPAC name is (3R,4R,5R,6R)-1-[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4R,5R,6R)-3,4,5,6-tetrahydroxyazepan-1-yl]hexyl]azepane-3,4,5,6-tetrol.

Molecular Properties

Compound Name(3R,4R,5R,6R)-1-[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4R,5R,6R)-3,4,5,6-tetrahydroxyazepan-1-yl]hexyl]azepane-3,4,5,6-tetrol
PubChem CID10672109
Molecular FormulaC18H36N2O12
Molecular Weight472.49 g/mol
Exact Mass472.23
IUPAC Name(3R,4R,5R,6R)-1-[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4R,5R,6R)-3,4,5,6-tetrahydroxyazepan-1-yl]hexyl]azepane-3,4,5,6-tetrol
SMILESO[C@@H]([C@H](O)[C@H](O)CN1C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C1)[C@H](O)CN1C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C1
InChIInChI=1S/C18H36N2O12/c21-7-1-19(2-8(22)14(28)13(7)27)5-11(25)17(31)18(32)12(26)6-20-3-9(23)15(29)16(30)10(24)4-20/h7-18,21-32H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-/m1/s1
InChIKeyDWAGAOYEALZTTJ-FJWCAOGDSA-N
XLogP-8.05
TPSA249.24 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500472.49
LogP ≤ 5-8.05
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Analyze (3R,4R,5R,6R)-1-[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4R,5R,6R)-3,4,5,6-tetrahydroxyazepan-1-yl]hexyl]azepane-3,4,5,6-tetrol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,6R)-1-[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4R,5R,6R)-3,4,5,6-tetrahydroxyazepan-1-yl]hexyl]azepane-3,4,5,6-tetrol?
The IUPAC name of (3R,4R,5R,6R)-1-[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4R,5R,6R)-3,4,5,6-tetrahydroxyazepan-1-yl]hexyl]azepane-3,4,5,6-tetrol (CID 10672109) is (3R,4R,5R,6R)-1-[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4R,5R,6R)-3,4,5,6-tetrahydroxyazepan-1-yl]hexyl]azepane-3,4,5,6-tetrol.
What is the SMILES notation for (3R,4R,5R,6R)-1-[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4R,5R,6R)-3,4,5,6-tetrahydroxyazepan-1-yl]hexyl]azepane-3,4,5,6-tetrol?
The canonical SMILES for (3R,4R,5R,6R)-1-[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4R,5R,6R)-3,4,5,6-tetrahydroxyazepan-1-yl]hexyl]azepane-3,4,5,6-tetrol is O[C@@H]([C@H](O)[C@H](O)CN1C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C1)[C@H](O)CN1C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C1.
What is the InChIKey of (3R,4R,5R,6R)-1-[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4R,5R,6R)-3,4,5,6-tetrahydroxyazepan-1-yl]hexyl]azepane-3,4,5,6-tetrol?
The InChIKey is DWAGAOYEALZTTJ-FJWCAOGDSA-N. The full InChI is InChI=1S/C18H36N2O12/c21-7-1-19(2-8(22)14(28)13(7)27)5-11(25)17(31)18(32)12(26)6-20-3-9(23)15(29)16(30)10(24)4-20/h7-18,21-32H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-/m1/s1.
What are the key properties of (3R,4R,5R,6R)-1-[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4R,5R,6R)-3,4,5,6-tetrahydroxyazepan-1-yl]hexyl]azepane-3,4,5,6-tetrol?
(3R,4R,5R,6R)-1-[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4R,5R,6R)-3,4,5,6-tetrahydroxyazepan-1-yl]hexyl]azepane-3,4,5,6-tetrol has a molecular weight of 472.49 g/mol, XLogP of -8.05, 7 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6R)-1-[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4R,5R,6R)-3,4,5,6-tetrahydroxyazepan-1-yl]hexyl]azepane-3,4,5,6-tetrol is sourced from PubChem (CID 10672109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).