(7R,8S,10S)-nonacosane-7,8,10-triol

C29H60O3 — CID 163189131

IUPAC(7R,8S,10S)-nonacosane-7,8,10-triol
SMILESCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)[C@H](O)CCCCCC
InChIInChI=1S/C29H60O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(30)26-29(32)28(31)25-23-8-6-4-2/h27-32H,3-26H2,1-2H3/t27-,28+,29-/m0/s1
InChIKeyKEASXSDBZPTTGA-NHKHRBQYSA-N
MW456.80 g/mol
LogP8.47
Rot. Bonds26

About (7R,8S,10S)-nonacosane-7,8,10-triol

(7R,8S,10S)-nonacosane-7,8,10-triol (PubChem CID 163189131) has the molecular formula C29H60O3 and a molecular weight of 456.80 g/mol. Its IUPAC name is (7R,8S,10S)-nonacosane-7,8,10-triol.

Molecular Properties

Compound Name(7R,8S,10S)-nonacosane-7,8,10-triol
PubChem CID163189131
Molecular FormulaC29H60O3
Molecular Weight456.80 g/mol
Exact Mass456.45
IUPAC Name(7R,8S,10S)-nonacosane-7,8,10-triol
SMILESCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)[C@H](O)CCCCCC
InChIInChI=1S/C29H60O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(30)26-29(32)28(31)25-23-8-6-4-2/h27-32H,3-26H2,1-2H3/t27-,28+,29-/m0/s1
InChIKeyKEASXSDBZPTTGA-NHKHRBQYSA-N
XLogP8.47
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.80
LogP ≤ 58.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(7S,9R)-tetratriacontane-7,9-diol
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(3S,5S)-2-methylundecane-3,5-diol
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(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
CID 88872017
hexadecane-2,4,5-triol
CID 90443038
methyl (12R)-9,10,12-trihydroxyoctadecanoate
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Frequently Asked Questions

What is the IUPAC name of (7R,8S,10S)-nonacosane-7,8,10-triol?
The IUPAC name of (7R,8S,10S)-nonacosane-7,8,10-triol (CID 163189131) is (7R,8S,10S)-nonacosane-7,8,10-triol.
What is the SMILES notation for (7R,8S,10S)-nonacosane-7,8,10-triol?
The canonical SMILES for (7R,8S,10S)-nonacosane-7,8,10-triol is CCCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)[C@H](O)CCCCCC.
What is the InChIKey of (7R,8S,10S)-nonacosane-7,8,10-triol?
The InChIKey is KEASXSDBZPTTGA-NHKHRBQYSA-N. The full InChI is InChI=1S/C29H60O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(30)26-29(32)28(31)25-23-8-6-4-2/h27-32H,3-26H2,1-2H3/t27-,28+,29-/m0/s1.
What are the key properties of (7R,8S,10S)-nonacosane-7,8,10-triol?
(7R,8S,10S)-nonacosane-7,8,10-triol has a molecular weight of 456.80 g/mol, XLogP of 8.47, 26 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,10S)-nonacosane-7,8,10-triol is sourced from PubChem (CID 163189131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).