(2S,3S,4S,5S,6R)-2-[(6E,14E,18E)-10-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-11-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C36H62O7 — CID 10531755

IUPAC(2S,3S,4S,5S,6R)-2-[(6E,14E,18E)-10-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-11-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(C)(O)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C36H62O7/c1-25(2)14-9-16-27(5)18-11-19-28(6)20-12-22-31(43-35-34(40)33(39)32(38)30(24-37)42-35)36(8,41)23-13-21-29(7)17-10-15-26(3)4/h14-15,18,20-21,30-35,37-41H,9-13,16-17,19,22-24H2,1-8H3/b27-18+,28-20+,29-21+/t30-,31?,32-,33+,34+,35+,36?/m1/s1
InChIKeyAAEDIAWSKYSEKJ-ULWXIDRDSA-N
MW606.89 g/mol
LogP6.59
Rot. Bonds19

About (2S,3S,4S,5S,6R)-2-[(6E,14E,18E)-10-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-11-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,4S,5S,6R)-2-[(6E,14E,18E)-10-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-11-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10531755) has the molecular formula C36H62O7 and a molecular weight of 606.89 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-[(6E,14E,18E)-10-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-11-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-2-[(6E,14E,18E)-10-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-11-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID10531755
Molecular FormulaC36H62O7
Molecular Weight606.89 g/mol
Exact Mass606.45
IUPAC Name(2S,3S,4S,5S,6R)-2-[(6E,14E,18E)-10-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-11-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(C)(O)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C36H62O7/c1-25(2)14-9-16-27(5)18-11-19-28(6)20-12-22-31(43-35-34(40)33(39)32(38)30(24-37)42-35)36(8,41)23-13-21-29(7)17-10-15-26(3)4/h14-15,18,20-21,30-35,37-41H,9-13,16-17,19,22-24H2,1-8H3/b27-18+,28-20+,29-21+/t30-,31?,32-,33+,34+,35+,36?/m1/s1
InChIKeyAAEDIAWSKYSEKJ-ULWXIDRDSA-N
XLogP6.59
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.89
LogP ≤ 56.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5S,6R)-2-[(6E,14E,18E)-10-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-11-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-2-[(6E,14E,18E)-10-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-11-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5S,6R)-2-[(6E,14E,18E)-10-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-11-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10531755) is (2S,3S,4S,5S,6R)-2-[(6E,14E,18E)-10-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-11-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5S,6R)-2-[(6E,14E,18E)-10-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-11-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5S,6R)-2-[(6E,14E,18E)-10-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-11-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(C)(O)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (2S,3S,4S,5S,6R)-2-[(6E,14E,18E)-10-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-11-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is AAEDIAWSKYSEKJ-ULWXIDRDSA-N. The full InChI is InChI=1S/C36H62O7/c1-25(2)14-9-16-27(5)18-11-19-28(6)20-12-22-31(43-35-34(40)33(39)32(38)30(24-37)42-35)36(8,41)23-13-21-29(7)17-10-15-26(3)4/h14-15,18,20-21,30-35,37-41H,9-13,16-17,19,22-24H2,1-8H3/b27-18+,28-20+,29-21+/t30-,31?,32-,33+,34+,35+,36?/m1/s1.
What are the key properties of (2S,3S,4S,5S,6R)-2-[(6E,14E,18E)-10-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-11-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4S,5S,6R)-2-[(6E,14E,18E)-10-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-11-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 606.89 g/mol, XLogP of 6.59, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-2-[(6E,14E,18E)-10-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-11-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10531755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).