17,18,19-trihydroxy-18-(4-nitrophenyl)sulfonylpentatriacontane-16,20-dione

C41H71NO9S — CID 22486335

IUPAC17,18,19-trihydroxy-18-(4-nitrophenyl)sulfonylpentatriacontane-16,20-dione
SMILESCCCCCCCCCCCCCCCC(=O)C(O)C(O)(C(O)C(=O)CCCCCCCCCCCCCCC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C41H71NO9S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(43)39(45)41(47,52(50,51)36-33-31-35(32-34-36)42(48)49)40(46)38(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34,39-40,45-47H,3-30H2,1-2H3
InChIKeyDLBCXCACMQQPHO-UHFFFAOYSA-N
MW754.08 g/mol
LogP9.88
Rot. Bonds35

About 17,18,19-trihydroxy-18-(4-nitrophenyl)sulfonylpentatriacontane-16,20-dione

17,18,19-trihydroxy-18-(4-nitrophenyl)sulfonylpentatriacontane-16,20-dione (PubChem CID 22486335) has the molecular formula C41H71NO9S and a molecular weight of 754.08 g/mol. Its IUPAC name is 17,18,19-trihydroxy-18-(4-nitrophenyl)sulfonylpentatriacontane-16,20-dione.

Molecular Properties

Compound Name17,18,19-trihydroxy-18-(4-nitrophenyl)sulfonylpentatriacontane-16,20-dione
PubChem CID22486335
Molecular FormulaC41H71NO9S
Molecular Weight754.08 g/mol
Exact Mass753.48
IUPAC Name17,18,19-trihydroxy-18-(4-nitrophenyl)sulfonylpentatriacontane-16,20-dione
SMILESCCCCCCCCCCCCCCCC(=O)C(O)C(O)(C(O)C(=O)CCCCCCCCCCCCCCC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C41H71NO9S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(43)39(45)41(47,52(50,51)36-33-31-35(32-34-36)42(48)49)40(46)38(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34,39-40,45-47H,3-30H2,1-2H3
InChIKeyDLBCXCACMQQPHO-UHFFFAOYSA-N
XLogP9.88
TPSA172.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds35
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.08
LogP ≤ 59.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-nitrophenyl)sulfonylphenyl]heptanamide
CID 46707517
3-hydroxy-2-(4-nitrophenyl)sulfonyldecanoic acid
CID 170034710
N-(4-nitrophenyl)tridecanamide
CID 86103066
(4-nitrophenyl) hexacosanoate
CID 10907416
N-(4-nitrophenyl)hexadecanamide
CID 14087849
dodecanoic acid;nitrobenzene;zinc
CID 174895076
N-methyl-N-(4-nitrophenyl)octanamide
CID 71368131
(2S)-2-hydroxy-3,4-dimethyl-2-(4-nitrophenyl)sulfonylpentanoic acid
CID 169324279
N-(4-nitrophenyl)sulfonylpentanamide
CID 162405454
4-nitro-N-octadecanoylbenzamide
CID 102032095
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
(E)-1-(4-nitrophenyl)octadec-1-en-3-one
CID 122364810

Frequently Asked Questions

What is the IUPAC name of 17,18,19-trihydroxy-18-(4-nitrophenyl)sulfonylpentatriacontane-16,20-dione?
The IUPAC name of 17,18,19-trihydroxy-18-(4-nitrophenyl)sulfonylpentatriacontane-16,20-dione (CID 22486335) is 17,18,19-trihydroxy-18-(4-nitrophenyl)sulfonylpentatriacontane-16,20-dione.
What is the SMILES notation for 17,18,19-trihydroxy-18-(4-nitrophenyl)sulfonylpentatriacontane-16,20-dione?
The canonical SMILES for 17,18,19-trihydroxy-18-(4-nitrophenyl)sulfonylpentatriacontane-16,20-dione is CCCCCCCCCCCCCCCC(=O)C(O)C(O)(C(O)C(=O)CCCCCCCCCCCCCCC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 17,18,19-trihydroxy-18-(4-nitrophenyl)sulfonylpentatriacontane-16,20-dione?
The InChIKey is DLBCXCACMQQPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H71NO9S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(43)39(45)41(47,52(50,51)36-33-31-35(32-34-36)42(48)49)40(46)38(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34,39-40,45-47H,3-30H2,1-2H3.
What are the key properties of 17,18,19-trihydroxy-18-(4-nitrophenyl)sulfonylpentatriacontane-16,20-dione?
17,18,19-trihydroxy-18-(4-nitrophenyl)sulfonylpentatriacontane-16,20-dione has a molecular weight of 754.08 g/mol, XLogP of 9.88, 35 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18,19-trihydroxy-18-(4-nitrophenyl)sulfonylpentatriacontane-16,20-dione is sourced from PubChem (CID 22486335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).