(3E,5E,7E,9E,11E,29E)-32-butan-2-yl-14,16,18,20,22,24,26,28-octahydroxy-31-methyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one

C36H58O10 — CID 146684569

IUPAC(3E,5E,7E,9E,11E,29E)-32-butan-2-yl-14,16,18,20,22,24,26,28-octahydroxy-31-methyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one
SMILESCCC(C)C1OC(=O)/C=C/C=C/C=C/C=C/C=C/CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)/C=C/C1C
InChIInChI=1S/C36H58O10/c1-4-25(2)36-26(3)16-17-28(38)19-30(40)21-32(42)23-34(44)24-33(43)22-31(41)20-29(39)18-27(37)14-12-10-8-6-5-7-9-11-13-15-35(45)46-36/h5-13,15-17,25-34,36-44H,4,14,18-24H2,1-3H3/b7-5+,8-6+,11-9+,12-10+,15-13+,17-16+
InChIKeyXVBIZWCWDZDOMC-VNYSJGGHSA-N
MW650.85 g/mol
LogP2.94
Rot. Bonds2

About (3E,5E,7E,9E,11E,29E)-32-butan-2-yl-14,16,18,20,22,24,26,28-octahydroxy-31-methyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one

(3E,5E,7E,9E,11E,29E)-32-butan-2-yl-14,16,18,20,22,24,26,28-octahydroxy-31-methyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one (PubChem CID 146684569) has the molecular formula C36H58O10 and a molecular weight of 650.85 g/mol. Its IUPAC name is (3E,5E,7E,9E,11E,29E)-32-butan-2-yl-14,16,18,20,22,24,26,28-octahydroxy-31-methyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one.

Molecular Properties

Compound Name(3E,5E,7E,9E,11E,29E)-32-butan-2-yl-14,16,18,20,22,24,26,28-octahydroxy-31-methyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one
PubChem CID146684569
Molecular FormulaC36H58O10
Molecular Weight650.85 g/mol
Exact Mass650.40
IUPAC Name(3E,5E,7E,9E,11E,29E)-32-butan-2-yl-14,16,18,20,22,24,26,28-octahydroxy-31-methyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one
SMILESCCC(C)C1OC(=O)/C=C/C=C/C=C/C=C/C=C/CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)/C=C/C1C
InChIInChI=1S/C36H58O10/c1-4-25(2)36-26(3)16-17-28(38)19-30(40)21-32(42)23-34(44)24-33(43)22-31(41)20-29(39)18-27(37)14-12-10-8-6-5-7-9-11-13-15-35(45)46-36/h5-13,15-17,25-34,36-44H,4,14,18-24H2,1-3H3/b7-5+,8-6+,11-9+,12-10+,15-13+,17-16+
InChIKeyXVBIZWCWDZDOMC-VNYSJGGHSA-N
XLogP2.94
TPSA188.14 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.85
LogP ≤ 52.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3E,5E,7E,9E,11E,29E)-32-butan-2-yl-14,16,18,20,22,24,26,28-octahydroxy-31-methyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,9E,11E,29E)-32-butan-2-yl-14,16,18,20,22,24,26,28-octahydroxy-31-methyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one?
The IUPAC name of (3E,5E,7E,9E,11E,29E)-32-butan-2-yl-14,16,18,20,22,24,26,28-octahydroxy-31-methyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one (CID 146684569) is (3E,5E,7E,9E,11E,29E)-32-butan-2-yl-14,16,18,20,22,24,26,28-octahydroxy-31-methyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one.
What is the SMILES notation for (3E,5E,7E,9E,11E,29E)-32-butan-2-yl-14,16,18,20,22,24,26,28-octahydroxy-31-methyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one?
The canonical SMILES for (3E,5E,7E,9E,11E,29E)-32-butan-2-yl-14,16,18,20,22,24,26,28-octahydroxy-31-methyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one is CCC(C)C1OC(=O)/C=C/C=C/C=C/C=C/C=C/CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)/C=C/C1C.
What is the InChIKey of (3E,5E,7E,9E,11E,29E)-32-butan-2-yl-14,16,18,20,22,24,26,28-octahydroxy-31-methyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one?
The InChIKey is XVBIZWCWDZDOMC-VNYSJGGHSA-N. The full InChI is InChI=1S/C36H58O10/c1-4-25(2)36-26(3)16-17-28(38)19-30(40)21-32(42)23-34(44)24-33(43)22-31(41)20-29(39)18-27(37)14-12-10-8-6-5-7-9-11-13-15-35(45)46-36/h5-13,15-17,25-34,36-44H,4,14,18-24H2,1-3H3/b7-5+,8-6+,11-9+,12-10+,15-13+,17-16+.
What are the key properties of (3E,5E,7E,9E,11E,29E)-32-butan-2-yl-14,16,18,20,22,24,26,28-octahydroxy-31-methyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one?
(3E,5E,7E,9E,11E,29E)-32-butan-2-yl-14,16,18,20,22,24,26,28-octahydroxy-31-methyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one has a molecular weight of 650.85 g/mol, XLogP of 2.94, 2 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,9E,11E,29E)-32-butan-2-yl-14,16,18,20,22,24,26,28-octahydroxy-31-methyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one is sourced from PubChem (CID 146684569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).