(18R)-18-hydroxy-18-pentadecyltetratriacontan-17-one

C49H98O2 — CID 162985230

IUPAC(18R)-18-hydroxy-18-pentadecyltetratriacontan-17-one
SMILESCCCCCCCCCCCCCCCCC(=O)[C@@](O)(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
InChIInChI=1S/C49H98O2/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48(50)49(51,46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h51H,4-47H2,1-3H3/t49-/m1/s1
InChIKeyCMCNRPUYUIRSFU-ANFMRNGASA-N
MW719.32 g/mol
LogP17.51
Rot. Bonds45

About (18R)-18-hydroxy-18-pentadecyltetratriacontan-17-one

(18R)-18-hydroxy-18-pentadecyltetratriacontan-17-one (PubChem CID 162985230) has the molecular formula C49H98O2 and a molecular weight of 719.32 g/mol. Its IUPAC name is (18R)-18-hydroxy-18-pentadecyltetratriacontan-17-one.

Molecular Properties

Compound Name(18R)-18-hydroxy-18-pentadecyltetratriacontan-17-one
PubChem CID162985230
Molecular FormulaC49H98O2
Molecular Weight719.32 g/mol
Exact Mass718.76
IUPAC Name(18R)-18-hydroxy-18-pentadecyltetratriacontan-17-one
SMILESCCCCCCCCCCCCCCCCC(=O)[C@@](O)(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
InChIInChI=1S/C49H98O2/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48(50)49(51,46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h51H,4-47H2,1-3H3/t49-/m1/s1
InChIKeyCMCNRPUYUIRSFU-ANFMRNGASA-N
XLogP17.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds45
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.32
LogP ≤ 517.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (18R)-18-hydroxy-18-pentadecyltetratriacontan-17-one?
The IUPAC name of (18R)-18-hydroxy-18-pentadecyltetratriacontan-17-one (CID 162985230) is (18R)-18-hydroxy-18-pentadecyltetratriacontan-17-one.
What is the SMILES notation for (18R)-18-hydroxy-18-pentadecyltetratriacontan-17-one?
The canonical SMILES for (18R)-18-hydroxy-18-pentadecyltetratriacontan-17-one is CCCCCCCCCCCCCCCCC(=O)[C@@](O)(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.
What is the InChIKey of (18R)-18-hydroxy-18-pentadecyltetratriacontan-17-one?
The InChIKey is CMCNRPUYUIRSFU-ANFMRNGASA-N. The full InChI is InChI=1S/C49H98O2/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48(50)49(51,46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h51H,4-47H2,1-3H3/t49-/m1/s1.
What are the key properties of (18R)-18-hydroxy-18-pentadecyltetratriacontan-17-one?
(18R)-18-hydroxy-18-pentadecyltetratriacontan-17-one has a molecular weight of 719.32 g/mol, XLogP of 17.51, 45 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (18R)-18-hydroxy-18-pentadecyltetratriacontan-17-one is sourced from PubChem (CID 162985230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).