(2R,3R,4S)-1,2,3,4,6-pentahydroxytetracos-15-en-5-one

C24H46O6 — CID 90745019

IUPAC(2R,3R,4S)-1,2,3,4,6-pentahydroxytetracos-15-en-5-one
SMILESCCCCCCCCC=CCCCCCCCCC(O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(26)22(28)24(30)23(29)21(27)19-25/h9-10,20-21,23-27,29-30H,2-8,11-19H2,1H3/t20?,21-,23-,24-/m1/s1
InChIKeyCTHIBYABPPUORJ-OGRSYXOCSA-N
MW430.63 g/mol
LogP3.42
Rot. Bonds21

About (2R,3R,4S)-1,2,3,4,6-pentahydroxytetracos-15-en-5-one

(2R,3R,4S)-1,2,3,4,6-pentahydroxytetracos-15-en-5-one (PubChem CID 90745019) has the molecular formula C24H46O6 and a molecular weight of 430.63 g/mol. Its IUPAC name is (2R,3R,4S)-1,2,3,4,6-pentahydroxytetracos-15-en-5-one.

Molecular Properties

Compound Name(2R,3R,4S)-1,2,3,4,6-pentahydroxytetracos-15-en-5-one
PubChem CID90745019
Molecular FormulaC24H46O6
Molecular Weight430.63 g/mol
Exact Mass430.33
IUPAC Name(2R,3R,4S)-1,2,3,4,6-pentahydroxytetracos-15-en-5-one
SMILESCCCCCCCCC=CCCCCCCCCC(O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(26)22(28)24(30)23(29)21(27)19-25/h9-10,20-21,23-27,29-30H,2-8,11-19H2,1H3/t20?,21-,23-,24-/m1/s1
InChIKeyCTHIBYABPPUORJ-OGRSYXOCSA-N
XLogP3.42
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.63
LogP ≤ 53.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1,4-dihydroxy-3-oxohenicos-12-en-2-yl) acetate
CID 123549302
(Z)-2-hydroxyheptadec-8-enoic acid
CID 139771523
(Z,2R)-2-hydroxytricos-14-enoic acid
CID 162876154
(E)-2-hydroxyicos-11-enoic acid
CID 87314905
(E)-2-hydroxydocos-13-enoic acid
CID 18923931
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid
CID 175926566
(9S,10R,11R)-7,9,10,11,12-pentahydroxy-8-oxododecanoic acid
CID 123563472
2-hydroxydocosa-9,13-dienoic acid
CID 139771533
(Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)tetracont-21-enamide
CID 138216888
(Z)-2-hydroxy-N-(1,3,4-trihydroxypentadecan-2-yl)hexadec-7-enamide
CID 138227369
(2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracos-10-enamide
CID 162999182
(Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)hentriacont-16-enamide
CID 138232769

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-1,2,3,4,6-pentahydroxytetracos-15-en-5-one?
The IUPAC name of (2R,3R,4S)-1,2,3,4,6-pentahydroxytetracos-15-en-5-one (CID 90745019) is (2R,3R,4S)-1,2,3,4,6-pentahydroxytetracos-15-en-5-one.
What is the SMILES notation for (2R,3R,4S)-1,2,3,4,6-pentahydroxytetracos-15-en-5-one?
The canonical SMILES for (2R,3R,4S)-1,2,3,4,6-pentahydroxytetracos-15-en-5-one is CCCCCCCCC=CCCCCCCCCC(O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4S)-1,2,3,4,6-pentahydroxytetracos-15-en-5-one?
The InChIKey is CTHIBYABPPUORJ-OGRSYXOCSA-N. The full InChI is InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(26)22(28)24(30)23(29)21(27)19-25/h9-10,20-21,23-27,29-30H,2-8,11-19H2,1H3/t20?,21-,23-,24-/m1/s1.
What are the key properties of (2R,3R,4S)-1,2,3,4,6-pentahydroxytetracos-15-en-5-one?
(2R,3R,4S)-1,2,3,4,6-pentahydroxytetracos-15-en-5-one has a molecular weight of 430.63 g/mol, XLogP of 3.42, 21 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-1,2,3,4,6-pentahydroxytetracos-15-en-5-one is sourced from PubChem (CID 90745019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).