6,17,28-trihydroxy-1,6,12,17,23-pentazacyclotritriacontane-2,5,13,16,24,27-hexone

C28H49N5O9 — CID 163581246

IUPAC6,17,28-trihydroxy-1,6,12,17,23-pentazacyclotritriacontane-2,5,13,16,24,27-hexone
SMILESO=C1CCC(=O)C(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1
InChIInChI=1S/C28H49N5O9/c34-22-10-4-1-5-17-30-25(37)13-15-27(39)33(42)21-9-3-7-19-31-26(38)14-16-28(40)32(41)20-8-2-6-18-29-24(36)12-11-23(22)35/h22,34,41-42H,1-21H2,(H,29,36)(H,30,37)(H,31,38)
InChIKeyTZHAVIWLPDGYAH-UHFFFAOYSA-N
MW599.73 g/mol
LogP0.96
Rot. Bonds

About 6,17,28-trihydroxy-1,6,12,17,23-pentazacyclotritriacontane-2,5,13,16,24,27-hexone

6,17,28-trihydroxy-1,6,12,17,23-pentazacyclotritriacontane-2,5,13,16,24,27-hexone (PubChem CID 163581246) has the molecular formula C28H49N5O9 and a molecular weight of 599.73 g/mol. Its IUPAC name is 6,17,28-trihydroxy-1,6,12,17,23-pentazacyclotritriacontane-2,5,13,16,24,27-hexone.

Molecular Properties

Compound Name6,17,28-trihydroxy-1,6,12,17,23-pentazacyclotritriacontane-2,5,13,16,24,27-hexone
PubChem CID163581246
Molecular FormulaC28H49N5O9
Molecular Weight599.73 g/mol
Exact Mass599.35
IUPAC Name6,17,28-trihydroxy-1,6,12,17,23-pentazacyclotritriacontane-2,5,13,16,24,27-hexone
SMILESO=C1CCC(=O)C(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1
InChIInChI=1S/C28H49N5O9/c34-22-10-4-1-5-17-30-25(37)13-15-27(39)33(42)21-9-3-7-19-31-26(38)14-16-28(40)32(41)20-8-2-6-18-29-24(36)12-11-23(22)35/h22,34,41-42H,1-21H2,(H,29,36)(H,30,37)(H,31,38)
InChIKeyTZHAVIWLPDGYAH-UHFFFAOYSA-N
XLogP0.96
TPSA205.68 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.73
LogP ≤ 50.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 170397166
1,12-dihydroxy-1,6,12,19-tetrazacyclopentacosane-2,5,13,15,18-pentone
CID 163117483
2-hydroxycycloundecan-1-one
CID 12608300
2-hydroxycyclotetracosan-1-one
CID 13429421
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CID 175528099
azacyclododecane-2,5-dione
CID 118524921
azepan-2-one;cyclohexane
CID 70248400
azocan-2-one
CID 12657
azacyclotetracosan-2-one
CID 102100276
azepan-2-one;2-oxopyrrolidine-1-carboxylic acid
CID 175269631
magnesium azepan-2-one
CID 18987030

Frequently Asked Questions

What is the IUPAC name of 6,17,28-trihydroxy-1,6,12,17,23-pentazacyclotritriacontane-2,5,13,16,24,27-hexone?
The IUPAC name of 6,17,28-trihydroxy-1,6,12,17,23-pentazacyclotritriacontane-2,5,13,16,24,27-hexone (CID 163581246) is 6,17,28-trihydroxy-1,6,12,17,23-pentazacyclotritriacontane-2,5,13,16,24,27-hexone.
What is the SMILES notation for 6,17,28-trihydroxy-1,6,12,17,23-pentazacyclotritriacontane-2,5,13,16,24,27-hexone?
The canonical SMILES for 6,17,28-trihydroxy-1,6,12,17,23-pentazacyclotritriacontane-2,5,13,16,24,27-hexone is O=C1CCC(=O)C(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1.
What is the InChIKey of 6,17,28-trihydroxy-1,6,12,17,23-pentazacyclotritriacontane-2,5,13,16,24,27-hexone?
The InChIKey is TZHAVIWLPDGYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N5O9/c34-22-10-4-1-5-17-30-25(37)13-15-27(39)33(42)21-9-3-7-19-31-26(38)14-16-28(40)32(41)20-8-2-6-18-29-24(36)12-11-23(22)35/h22,34,41-42H,1-21H2,(H,29,36)(H,30,37)(H,31,38).
What are the key properties of 6,17,28-trihydroxy-1,6,12,17,23-pentazacyclotritriacontane-2,5,13,16,24,27-hexone?
6,17,28-trihydroxy-1,6,12,17,23-pentazacyclotritriacontane-2,5,13,16,24,27-hexone has a molecular weight of 599.73 g/mol, XLogP of 0.96, 0 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,17,28-trihydroxy-1,6,12,17,23-pentazacyclotritriacontane-2,5,13,16,24,27-hexone is sourced from PubChem (CID 163581246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).