(3E,8S,10R,26S,28S,30S)-36-hexan-2-yl-8,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacont-3-en-2-one

C42H80O11 — CID 46938851

IUPAC(3E,8S,10R,26S,28S,30S)-36-hexan-2-yl-8,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacont-3-en-2-one
SMILESCCCCC(C)C1CC(O)CCC[C@H](O)C[C@@H](O)C[C@@H](O)CCCC(O)CCCC(O)CCCC(O)CCC[C@@H](O)C[C@@H](O)CCC/C(C)=C\C(=O)O1
InChIInChI=1S/C42H80O11/c1-4-5-13-31(3)41-29-39(50)24-11-23-38(49)28-40(51)27-37(48)22-10-19-34(45)17-8-15-32(43)14-7-16-33(44)18-9-21-36(47)26-35(46)20-6-12-30(2)25-42(52)53-41/h25,31-41,43-51H,4-24,26-29H2,1-3H3/b30-25-/t31?,32?,33?,34?,35-,36+,37-,38-,39?,40-,41?/m0/s1
InChIKeyXCMPEWXFVPCAPO-UXYLLPALSA-N
MW761.09 g/mol
LogP5.51
Rot. Bonds4

About (3E,8S,10R,26S,28S,30S)-36-hexan-2-yl-8,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacont-3-en-2-one

(3E,8S,10R,26S,28S,30S)-36-hexan-2-yl-8,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacont-3-en-2-one (PubChem CID 46938851) has the molecular formula C42H80O11 and a molecular weight of 761.09 g/mol. Its IUPAC name is (3E,8S,10R,26S,28S,30S)-36-hexan-2-yl-8,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacont-3-en-2-one.

Molecular Properties

Compound Name(3E,8S,10R,26S,28S,30S)-36-hexan-2-yl-8,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacont-3-en-2-one
PubChem CID46938851
Molecular FormulaC42H80O11
Molecular Weight761.09 g/mol
Exact Mass760.57
IUPAC Name(3E,8S,10R,26S,28S,30S)-36-hexan-2-yl-8,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacont-3-en-2-one
SMILESCCCCC(C)C1CC(O)CCC[C@H](O)C[C@@H](O)C[C@@H](O)CCCC(O)CCCC(O)CCCC(O)CCC[C@@H](O)C[C@@H](O)CCC/C(C)=C\C(=O)O1
InChIInChI=1S/C42H80O11/c1-4-5-13-31(3)41-29-39(50)24-11-23-38(49)28-40(51)27-37(48)22-10-19-34(45)17-8-15-32(43)14-7-16-33(44)18-9-21-36(47)26-35(46)20-6-12-30(2)25-42(52)53-41/h25,31-41,43-51H,4-24,26-29H2,1-3H3/b30-25-/t31?,32?,33?,34?,35-,36+,37-,38-,39?,40-,41?/m0/s1
InChIKeyXCMPEWXFVPCAPO-UXYLLPALSA-N
XLogP5.51
TPSA208.37 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500761.09
LogP ≤ 55.51
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze (3E,8S,10R,26S,28S,30S)-36-hexan-2-yl-8,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacont-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,8S,10R,26S,28S,30S)-36-hexan-2-yl-8,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacont-3-en-2-one?
The IUPAC name of (3E,8S,10R,26S,28S,30S)-36-hexan-2-yl-8,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacont-3-en-2-one (CID 46938851) is (3E,8S,10R,26S,28S,30S)-36-hexan-2-yl-8,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacont-3-en-2-one.
What is the SMILES notation for (3E,8S,10R,26S,28S,30S)-36-hexan-2-yl-8,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacont-3-en-2-one?
The canonical SMILES for (3E,8S,10R,26S,28S,30S)-36-hexan-2-yl-8,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacont-3-en-2-one is CCCCC(C)C1CC(O)CCC[C@H](O)C[C@@H](O)C[C@@H](O)CCCC(O)CCCC(O)CCCC(O)CCC[C@@H](O)C[C@@H](O)CCC/C(C)=C\C(=O)O1.
What is the InChIKey of (3E,8S,10R,26S,28S,30S)-36-hexan-2-yl-8,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacont-3-en-2-one?
The InChIKey is XCMPEWXFVPCAPO-UXYLLPALSA-N. The full InChI is InChI=1S/C42H80O11/c1-4-5-13-31(3)41-29-39(50)24-11-23-38(49)28-40(51)27-37(48)22-10-19-34(45)17-8-15-32(43)14-7-16-33(44)18-9-21-36(47)26-35(46)20-6-12-30(2)25-42(52)53-41/h25,31-41,43-51H,4-24,26-29H2,1-3H3/b30-25-/t31?,32?,33?,34?,35-,36+,37-,38-,39?,40-,41?/m0/s1.
What are the key properties of (3E,8S,10R,26S,28S,30S)-36-hexan-2-yl-8,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacont-3-en-2-one?
(3E,8S,10R,26S,28S,30S)-36-hexan-2-yl-8,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacont-3-en-2-one has a molecular weight of 761.09 g/mol, XLogP of 5.51, 4 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,8S,10R,26S,28S,30S)-36-hexan-2-yl-8,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacont-3-en-2-one is sourced from PubChem (CID 46938851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).