(3S,4R,5R,6S)-1-[[4-[3-[4-[[(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyazepan-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]azepane-3,4,5,6-tetrol;dihydrochloride

C29H44Cl2N2O10 — CID 90664291

IUPAC(3S,4R,5R,6S)-1-[[4-[3-[4-[[(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyazepan-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]azepane-3,4,5,6-tetrol;dihydrochloride
SMILESCl.Cl.O[C@H]1[C@H](O)[C@@H](O)CN(Cc2ccc(OCCCOc3ccc(CN4C[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C4)cc3)cc2)C[C@@H]1O
InChIInChI=1S/C29H42N2O10.2ClH/c32-22-14-30(15-23(33)27(37)26(22)36)12-18-2-6-20(7-3-18)40-10-1-11-41-21-8-4-19(5-9-21)13-31-16-24(34)28(38)29(39)25(35)17-31;;/h2-9,22-29,32-39H,1,10-17H2;2*1H/t22-,23-,24-,25-,26+,27+,28+,29+;;/m0../s1
InChIKeyWIUSHSLLYIMGJF-BRUGWHEISA-N
MW651.58 g/mol
LogP-1.10
Rot. Bonds10

About (3S,4R,5R,6S)-1-[[4-[3-[4-[[(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyazepan-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]azepane-3,4,5,6-tetrol;dihydrochloride

(3S,4R,5R,6S)-1-[[4-[3-[4-[[(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyazepan-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]azepane-3,4,5,6-tetrol;dihydrochloride (PubChem CID 90664291) has the molecular formula C29H44Cl2N2O10 and a molecular weight of 651.58 g/mol. Its IUPAC name is (3S,4R,5R,6S)-1-[[4-[3-[4-[[(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyazepan-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]azepane-3,4,5,6-tetrol;dihydrochloride.

Molecular Properties

Compound Name(3S,4R,5R,6S)-1-[[4-[3-[4-[[(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyazepan-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]azepane-3,4,5,6-tetrol;dihydrochloride
PubChem CID90664291
Molecular FormulaC29H44Cl2N2O10
Molecular Weight651.58 g/mol
Exact Mass650.24
IUPAC Name(3S,4R,5R,6S)-1-[[4-[3-[4-[[(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyazepan-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]azepane-3,4,5,6-tetrol;dihydrochloride
SMILESCl.Cl.O[C@H]1[C@H](O)[C@@H](O)CN(Cc2ccc(OCCCOc3ccc(CN4C[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C4)cc3)cc2)C[C@@H]1O
InChIInChI=1S/C29H42N2O10.2ClH/c32-22-14-30(15-23(33)27(37)26(22)36)12-18-2-6-20(7-3-18)40-10-1-11-41-21-8-4-19(5-9-21)13-31-16-24(34)28(38)29(39)25(35)17-31;;/h2-9,22-29,32-39H,1,10-17H2;2*1H/t22-,23-,24-,25-,26+,27+,28+,29+;;/m0../s1
InChIKeyWIUSHSLLYIMGJF-BRUGWHEISA-N
XLogP-1.10
TPSA186.78 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.58
LogP ≤ 5-1.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,4R,5R,6S)-1-[[4-[3-[4-[[(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyazepan-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]azepane-3,4,5,6-tetrol;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6S)-1-[[4-[3-[4-[[(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyazepan-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]azepane-3,4,5,6-tetrol;dihydrochloride?
The IUPAC name of (3S,4R,5R,6S)-1-[[4-[3-[4-[[(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyazepan-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]azepane-3,4,5,6-tetrol;dihydrochloride (CID 90664291) is (3S,4R,5R,6S)-1-[[4-[3-[4-[[(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyazepan-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]azepane-3,4,5,6-tetrol;dihydrochloride.
What is the SMILES notation for (3S,4R,5R,6S)-1-[[4-[3-[4-[[(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyazepan-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]azepane-3,4,5,6-tetrol;dihydrochloride?
The canonical SMILES for (3S,4R,5R,6S)-1-[[4-[3-[4-[[(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyazepan-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]azepane-3,4,5,6-tetrol;dihydrochloride is Cl.Cl.O[C@H]1[C@H](O)[C@@H](O)CN(Cc2ccc(OCCCOc3ccc(CN4C[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C4)cc3)cc2)C[C@@H]1O.
What is the InChIKey of (3S,4R,5R,6S)-1-[[4-[3-[4-[[(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyazepan-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]azepane-3,4,5,6-tetrol;dihydrochloride?
The InChIKey is WIUSHSLLYIMGJF-BRUGWHEISA-N. The full InChI is InChI=1S/C29H42N2O10.2ClH/c32-22-14-30(15-23(33)27(37)26(22)36)12-18-2-6-20(7-3-18)40-10-1-11-41-21-8-4-19(5-9-21)13-31-16-24(34)28(38)29(39)25(35)17-31;;/h2-9,22-29,32-39H,1,10-17H2;2*1H/t22-,23-,24-,25-,26+,27+,28+,29+;;/m0../s1.
What are the key properties of (3S,4R,5R,6S)-1-[[4-[3-[4-[[(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyazepan-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]azepane-3,4,5,6-tetrol;dihydrochloride?
(3S,4R,5R,6S)-1-[[4-[3-[4-[[(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyazepan-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]azepane-3,4,5,6-tetrol;dihydrochloride has a molecular weight of 651.58 g/mol, XLogP of -1.10, 10 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6S)-1-[[4-[3-[4-[[(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyazepan-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]azepane-3,4,5,6-tetrol;dihydrochloride is sourced from PubChem (CID 90664291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).