4-[(6,10,14,15,21-pentahydroxy-3,3,17,17,19,19-hexamethylhexacosyl)amino]-2-sulfanyl-2H-furan-5-one

C36H69NO7S — CID 166986111

IUPAC4-[(6,10,14,15,21-pentahydroxy-3,3,17,17,19,19-hexamethylhexacosyl)amino]-2-sulfanyl-2H-furan-5-one
SMILESCCCCCC(O)CC(C)(C)CC(C)(C)CC(O)C(O)CCCC(O)CCCC(O)CCC(C)(C)CCNC1=CC(S)OC1=O
InChIInChI=1S/C36H69NO7S/c1-8-9-10-13-28(40)23-35(4,5)25-36(6,7)24-31(42)30(41)17-12-16-26(38)14-11-15-27(39)18-19-34(2,3)20-21-37-29-22-32(45)44-33(29)43/h22,26-28,30-32,37-42,45H,8-21,23-25H2,1-7H3
InChIKeyNMHVFLAVZMYKSZ-UHFFFAOYSA-N
MW660.02 g/mol
LogP6.42
Rot. Bonds26

About 4-[(6,10,14,15,21-pentahydroxy-3,3,17,17,19,19-hexamethylhexacosyl)amino]-2-sulfanyl-2H-furan-5-one

4-[(6,10,14,15,21-pentahydroxy-3,3,17,17,19,19-hexamethylhexacosyl)amino]-2-sulfanyl-2H-furan-5-one (PubChem CID 166986111) has the molecular formula C36H69NO7S and a molecular weight of 660.02 g/mol. Its IUPAC name is 4-[(6,10,14,15,21-pentahydroxy-3,3,17,17,19,19-hexamethylhexacosyl)amino]-2-sulfanyl-2H-furan-5-one.

Molecular Properties

Compound Name4-[(6,10,14,15,21-pentahydroxy-3,3,17,17,19,19-hexamethylhexacosyl)amino]-2-sulfanyl-2H-furan-5-one
PubChem CID166986111
Molecular FormulaC36H69NO7S
Molecular Weight660.02 g/mol
Exact Mass659.48
IUPAC Name4-[(6,10,14,15,21-pentahydroxy-3,3,17,17,19,19-hexamethylhexacosyl)amino]-2-sulfanyl-2H-furan-5-one
SMILESCCCCCC(O)CC(C)(C)CC(C)(C)CC(O)C(O)CCCC(O)CCCC(O)CCC(C)(C)CCNC1=CC(S)OC1=O
InChIInChI=1S/C36H69NO7S/c1-8-9-10-13-28(40)23-35(4,5)25-36(6,7)24-31(42)30(41)17-12-16-26(38)14-11-15-27(39)18-19-34(2,3)20-21-37-29-22-32(45)44-33(29)43/h22,26-28,30-32,37-42,45H,8-21,23-25H2,1-7H3
InChIKeyNMHVFLAVZMYKSZ-UHFFFAOYSA-N
XLogP6.42
TPSA139.48 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.02
LogP ≤ 56.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-(2,8,15,16-tetrahydroxytriacontyl)-2H-furan-5-one
CID 78384962
4-[(13S,14R,17S,18S)-2,8,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one
CID 100927505
(2S)-4-[(2R,7S,13R,14S,17R,18S)-2,7,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one
CID 162986369
(2S)-4-[(2S,8S,13R,14R,17S,18R)-2,8,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one
CID 154497055
2-methyl-4-[(10Z,14Z)-1,7,18,19-tetrahydroxyhentriaconta-10,14-dienyl]-2H-furan-5-one
CID 11758176
octadecane-5,9,10,14-tetrol
CID 123917796
(2S)-4-[(15R,16R)-15,16-dihydroxydotriacontyl]-2-methyl-2H-furan-5-one
CID 3083512
2-methyltridecane-2,4-diol
CID 90439736
octadecane-8,11-diol
CID 101412726
2,2-dimethyldodecan-6-ol
CID 175569881
2,2-dimethyltetradecan-4-ol
CID 59659889
2,2-dimethylundecan-4-ol
CID 59659891

Frequently Asked Questions

What is the IUPAC name of 4-[(6,10,14,15,21-pentahydroxy-3,3,17,17,19,19-hexamethylhexacosyl)amino]-2-sulfanyl-2H-furan-5-one?
The IUPAC name of 4-[(6,10,14,15,21-pentahydroxy-3,3,17,17,19,19-hexamethylhexacosyl)amino]-2-sulfanyl-2H-furan-5-one (CID 166986111) is 4-[(6,10,14,15,21-pentahydroxy-3,3,17,17,19,19-hexamethylhexacosyl)amino]-2-sulfanyl-2H-furan-5-one.
What is the SMILES notation for 4-[(6,10,14,15,21-pentahydroxy-3,3,17,17,19,19-hexamethylhexacosyl)amino]-2-sulfanyl-2H-furan-5-one?
The canonical SMILES for 4-[(6,10,14,15,21-pentahydroxy-3,3,17,17,19,19-hexamethylhexacosyl)amino]-2-sulfanyl-2H-furan-5-one is CCCCCC(O)CC(C)(C)CC(C)(C)CC(O)C(O)CCCC(O)CCCC(O)CCC(C)(C)CCNC1=CC(S)OC1=O.
What is the InChIKey of 4-[(6,10,14,15,21-pentahydroxy-3,3,17,17,19,19-hexamethylhexacosyl)amino]-2-sulfanyl-2H-furan-5-one?
The InChIKey is NMHVFLAVZMYKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H69NO7S/c1-8-9-10-13-28(40)23-35(4,5)25-36(6,7)24-31(42)30(41)17-12-16-26(38)14-11-15-27(39)18-19-34(2,3)20-21-37-29-22-32(45)44-33(29)43/h22,26-28,30-32,37-42,45H,8-21,23-25H2,1-7H3.
What are the key properties of 4-[(6,10,14,15,21-pentahydroxy-3,3,17,17,19,19-hexamethylhexacosyl)amino]-2-sulfanyl-2H-furan-5-one?
4-[(6,10,14,15,21-pentahydroxy-3,3,17,17,19,19-hexamethylhexacosyl)amino]-2-sulfanyl-2H-furan-5-one has a molecular weight of 660.02 g/mol, XLogP of 6.42, 26 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,10,14,15,21-pentahydroxy-3,3,17,17,19,19-hexamethylhexacosyl)amino]-2-sulfanyl-2H-furan-5-one is sourced from PubChem (CID 166986111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).