(22E,26E)-29-[3-[(E)-5-hydroxy-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-2,6,10,14,18,22,26-heptamethylnonacosa-22,26-diene-2,3,6,10,14,18-hexol

C45H84O8 — CID 10842776

IUPAC(22E,26E)-29-[3-[(E)-5-hydroxy-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-2,6,10,14,18,22,26-heptamethylnonacosa-22,26-diene-2,3,6,10,14,18-hexol
SMILESC/C(=C\CCC1(C)OC1CC/C(C)=C/CO)CC/C=C(\C)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC(O)C(C)(C)O
InChIInChI=1S/C45H84O8/c1-35(17-11-18-36(2)20-13-32-45(10)39(53-45)22-21-37(3)24-34-46)19-12-25-41(6,49)26-14-27-42(7,50)28-15-29-43(8,51)30-16-31-44(9,52)33-23-38(47)40(4,5)48/h17,20,24,38-39,46-52H,11-16,18-19,21-23,25-34H2,1-10H3/b35-17+,36-20+,37-24+
InChIKeyRLGZBWXMGCBJNG-FHAYICFZSA-N
MW753.16 g/mol
LogP8.91
Rot. Bonds30

About (22E,26E)-29-[3-[(E)-5-hydroxy-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-2,6,10,14,18,22,26-heptamethylnonacosa-22,26-diene-2,3,6,10,14,18-hexol

(22E,26E)-29-[3-[(E)-5-hydroxy-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-2,6,10,14,18,22,26-heptamethylnonacosa-22,26-diene-2,3,6,10,14,18-hexol (PubChem CID 10842776) has the molecular formula C45H84O8 and a molecular weight of 753.16 g/mol. Its IUPAC name is (22E,26E)-29-[3-[(E)-5-hydroxy-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-2,6,10,14,18,22,26-heptamethylnonacosa-22,26-diene-2,3,6,10,14,18-hexol.

Molecular Properties

Compound Name(22E,26E)-29-[3-[(E)-5-hydroxy-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-2,6,10,14,18,22,26-heptamethylnonacosa-22,26-diene-2,3,6,10,14,18-hexol
PubChem CID10842776
Molecular FormulaC45H84O8
Molecular Weight753.16 g/mol
Exact Mass752.62
IUPAC Name(22E,26E)-29-[3-[(E)-5-hydroxy-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-2,6,10,14,18,22,26-heptamethylnonacosa-22,26-diene-2,3,6,10,14,18-hexol
SMILESC/C(=C\CCC1(C)OC1CC/C(C)=C/CO)CC/C=C(\C)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC(O)C(C)(C)O
InChIInChI=1S/C45H84O8/c1-35(17-11-18-36(2)20-13-32-45(10)39(53-45)22-21-37(3)24-34-46)19-12-25-41(6,49)26-14-27-42(7,50)28-15-29-43(8,51)30-16-31-44(9,52)33-23-38(47)40(4,5)48/h17,20,24,38-39,46-52H,11-16,18-19,21-23,25-34H2,1-10H3/b35-17+,36-20+,37-24+
InChIKeyRLGZBWXMGCBJNG-FHAYICFZSA-N
XLogP8.91
TPSA154.14 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.16
LogP ≤ 58.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (22E,26E)-29-[3-[(E)-5-hydroxy-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-2,6,10,14,18,22,26-heptamethylnonacosa-22,26-diene-2,3,6,10,14,18-hexol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (22E,26E)-29-[3-[(E)-5-hydroxy-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-2,6,10,14,18,22,26-heptamethylnonacosa-22,26-diene-2,3,6,10,14,18-hexol?
The IUPAC name of (22E,26E)-29-[3-[(E)-5-hydroxy-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-2,6,10,14,18,22,26-heptamethylnonacosa-22,26-diene-2,3,6,10,14,18-hexol (CID 10842776) is (22E,26E)-29-[3-[(E)-5-hydroxy-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-2,6,10,14,18,22,26-heptamethylnonacosa-22,26-diene-2,3,6,10,14,18-hexol.
What is the SMILES notation for (22E,26E)-29-[3-[(E)-5-hydroxy-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-2,6,10,14,18,22,26-heptamethylnonacosa-22,26-diene-2,3,6,10,14,18-hexol?
The canonical SMILES for (22E,26E)-29-[3-[(E)-5-hydroxy-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-2,6,10,14,18,22,26-heptamethylnonacosa-22,26-diene-2,3,6,10,14,18-hexol is C/C(=C\CCC1(C)OC1CC/C(C)=C/CO)CC/C=C(\C)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC(O)C(C)(C)O.
What is the InChIKey of (22E,26E)-29-[3-[(E)-5-hydroxy-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-2,6,10,14,18,22,26-heptamethylnonacosa-22,26-diene-2,3,6,10,14,18-hexol?
The InChIKey is RLGZBWXMGCBJNG-FHAYICFZSA-N. The full InChI is InChI=1S/C45H84O8/c1-35(17-11-18-36(2)20-13-32-45(10)39(53-45)22-21-37(3)24-34-46)19-12-25-41(6,49)26-14-27-42(7,50)28-15-29-43(8,51)30-16-31-44(9,52)33-23-38(47)40(4,5)48/h17,20,24,38-39,46-52H,11-16,18-19,21-23,25-34H2,1-10H3/b35-17+,36-20+,37-24+.
What are the key properties of (22E,26E)-29-[3-[(E)-5-hydroxy-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-2,6,10,14,18,22,26-heptamethylnonacosa-22,26-diene-2,3,6,10,14,18-hexol?
(22E,26E)-29-[3-[(E)-5-hydroxy-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-2,6,10,14,18,22,26-heptamethylnonacosa-22,26-diene-2,3,6,10,14,18-hexol has a molecular weight of 753.16 g/mol, XLogP of 8.91, 30 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (22E,26E)-29-[3-[(E)-5-hydroxy-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-2,6,10,14,18,22,26-heptamethylnonacosa-22,26-diene-2,3,6,10,14,18-hexol is sourced from PubChem (CID 10842776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).