(3E,5R,6S,8R,14R)-5,6-dihydroxy-14-pentyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradec-3-en-2-one

C24H42O10 — CID 139200423

IUPAC(3E,5R,6S,8R,14R)-5,6-dihydroxy-14-pentyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradec-3-en-2-one
SMILESCCCCC[C@@H]1CCCCC[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H](O)[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C24H42O10/c1-2-3-5-8-15-9-6-4-7-10-16(13-18(27)17(26)11-12-20(28)32-15)33-24-23(31)22(30)21(29)19(14-25)34-24/h11-12,15-19,21-27,29-31H,2-10,13-14H2,1H3/b12-11+/t15-,16-,17-,18+,19-,21-,22+,23-,24+/m1/s1
InChIKeyJRUPWHSLHIDIPV-RHDNBBMPSA-N
MW490.59 g/mol
LogP0.30
Rot. Bonds7

About (3E,5R,6S,8R,14R)-5,6-dihydroxy-14-pentyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradec-3-en-2-one

(3E,5R,6S,8R,14R)-5,6-dihydroxy-14-pentyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradec-3-en-2-one (PubChem CID 139200423) has the molecular formula C24H42O10 and a molecular weight of 490.59 g/mol. Its IUPAC name is (3E,5R,6S,8R,14R)-5,6-dihydroxy-14-pentyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradec-3-en-2-one.

Molecular Properties

Compound Name(3E,5R,6S,8R,14R)-5,6-dihydroxy-14-pentyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradec-3-en-2-one
PubChem CID139200423
Molecular FormulaC24H42O10
Molecular Weight490.59 g/mol
Exact Mass490.28
IUPAC Name(3E,5R,6S,8R,14R)-5,6-dihydroxy-14-pentyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradec-3-en-2-one
SMILESCCCCC[C@@H]1CCCCC[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H](O)[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C24H42O10/c1-2-3-5-8-15-9-6-4-7-10-16(13-18(27)17(26)11-12-20(28)32-15)33-24-23(31)22(30)21(29)19(14-25)34-24/h11-12,15-19,21-27,29-31H,2-10,13-14H2,1H3/b12-11+/t15-,16-,17-,18+,19-,21-,22+,23-,24+/m1/s1
InChIKeyJRUPWHSLHIDIPV-RHDNBBMPSA-N
XLogP0.30
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 50.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3E,5R,6S,8R,14R)-5,6-dihydroxy-14-pentyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradec-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5R,6S,8R,14R)-5,6-dihydroxy-14-pentyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradec-3-en-2-one?
The IUPAC name of (3E,5R,6S,8R,14R)-5,6-dihydroxy-14-pentyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradec-3-en-2-one (CID 139200423) is (3E,5R,6S,8R,14R)-5,6-dihydroxy-14-pentyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradec-3-en-2-one.
What is the SMILES notation for (3E,5R,6S,8R,14R)-5,6-dihydroxy-14-pentyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradec-3-en-2-one?
The canonical SMILES for (3E,5R,6S,8R,14R)-5,6-dihydroxy-14-pentyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradec-3-en-2-one is CCCCC[C@@H]1CCCCC[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H](O)[C@H](O)/C=C/C(=O)O1.
What is the InChIKey of (3E,5R,6S,8R,14R)-5,6-dihydroxy-14-pentyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradec-3-en-2-one?
The InChIKey is JRUPWHSLHIDIPV-RHDNBBMPSA-N. The full InChI is InChI=1S/C24H42O10/c1-2-3-5-8-15-9-6-4-7-10-16(13-18(27)17(26)11-12-20(28)32-15)33-24-23(31)22(30)21(29)19(14-25)34-24/h11-12,15-19,21-27,29-31H,2-10,13-14H2,1H3/b12-11+/t15-,16-,17-,18+,19-,21-,22+,23-,24+/m1/s1.
What are the key properties of (3E,5R,6S,8R,14R)-5,6-dihydroxy-14-pentyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradec-3-en-2-one?
(3E,5R,6S,8R,14R)-5,6-dihydroxy-14-pentyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradec-3-en-2-one has a molecular weight of 490.59 g/mol, XLogP of 0.30, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,6S,8R,14R)-5,6-dihydroxy-14-pentyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradec-3-en-2-one is sourced from PubChem (CID 139200423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).