(3S,4R,9R,11S)-3-methoxy-4-methylnonacosane-9,11-diol

C31H64O3 — CID 45266798

IUPAC(3S,4R,9R,11S)-3-methoxy-4-methylnonacosane-9,11-diol
SMILESCCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCC[C@@H](C)[C@H](CC)OC
InChIInChI=1S/C31H64O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(32)27-30(33)26-23-22-24-28(3)31(6-2)34-4/h28-33H,5-27H2,1-4H3/t28-,29+,30-,31+/m1/s1
InChIKeyHLQGVSDAPGNBGG-ITGKQZKFSA-N
MW484.85 g/mol
LogP9.37
Rot. Bonds27

About (3S,4R,9R,11S)-3-methoxy-4-methylnonacosane-9,11-diol

(3S,4R,9R,11S)-3-methoxy-4-methylnonacosane-9,11-diol (PubChem CID 45266798) has the molecular formula C31H64O3 and a molecular weight of 484.85 g/mol. Its IUPAC name is (3S,4R,9R,11S)-3-methoxy-4-methylnonacosane-9,11-diol.

Molecular Properties

Compound Name(3S,4R,9R,11S)-3-methoxy-4-methylnonacosane-9,11-diol
PubChem CID45266798
Molecular FormulaC31H64O3
Molecular Weight484.85 g/mol
Exact Mass484.49
IUPAC Name(3S,4R,9R,11S)-3-methoxy-4-methylnonacosane-9,11-diol
SMILESCCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCC[C@@H](C)[C@H](CC)OC
InChIInChI=1S/C31H64O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(32)27-30(33)26-23-22-24-28(3)31(6-2)34-4/h28-33H,5-27H2,1-4H3/t28-,29+,30-,31+/m1/s1
InChIKeyHLQGVSDAPGNBGG-ITGKQZKFSA-N
XLogP9.37
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.85
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3S,4R,9R,11S)-3-methoxy-4-methylnonacosane-9,11-diol?
The IUPAC name of (3S,4R,9R,11S)-3-methoxy-4-methylnonacosane-9,11-diol (CID 45266798) is (3S,4R,9R,11S)-3-methoxy-4-methylnonacosane-9,11-diol.
What is the SMILES notation for (3S,4R,9R,11S)-3-methoxy-4-methylnonacosane-9,11-diol?
The canonical SMILES for (3S,4R,9R,11S)-3-methoxy-4-methylnonacosane-9,11-diol is CCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCC[C@@H](C)[C@H](CC)OC.
What is the InChIKey of (3S,4R,9R,11S)-3-methoxy-4-methylnonacosane-9,11-diol?
The InChIKey is HLQGVSDAPGNBGG-ITGKQZKFSA-N. The full InChI is InChI=1S/C31H64O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(32)27-30(33)26-23-22-24-28(3)31(6-2)34-4/h28-33H,5-27H2,1-4H3/t28-,29+,30-,31+/m1/s1.
What are the key properties of (3S,4R,9R,11S)-3-methoxy-4-methylnonacosane-9,11-diol?
(3S,4R,9R,11S)-3-methoxy-4-methylnonacosane-9,11-diol has a molecular weight of 484.85 g/mol, XLogP of 9.37, 27 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,9R,11S)-3-methoxy-4-methylnonacosane-9,11-diol is sourced from PubChem (CID 45266798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).