(3Z,5E,11Z,13E)-16-[4-(4-ethoxy-2-hydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

C37H62O9 — CID 177442872

About (3Z,5E,11Z,13E)-16-[4-(4-ethoxy-2-hydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

(3Z,5E,11Z,13E)-16-[4-(4-ethoxy-2-hydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (PubChem CID 177442872) has the molecular formula C37H62O9 and a molecular weight of 650.89 g/mol. Its IUPAC name is (3Z,5E,11Z,13E)-16-[4-(4-ethoxy-2-hydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

Molecular Properties

• Compound Name: (3Z,5E,11Z,13E)-16-[4-(4-ethoxy-2-hydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
• PubChem CID: 177442872
• Molecular Formula: C37H62O9
• Molecular Weight: 650.89 g/mol
• Exact Mass: 650.44
• IUPAC Name: (3Z,5E,11Z,13E)-16-[4-(4-ethoxy-2-hydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
• SMILES: CCOC1CC(O)(C(C)C(O)C(C)C2OC(=O)/C(OC)=C/C(C)=C/C(C)C(O)C(C)C/C(C)=C\C=C\C2OC)OC(C(C)C)C1C
• InChI: InChI=1S/C37H62O9/c1-13-44-31-20-37(41,46-34(21(2)3)26(31)8)28(10)33(39)27(9)35-29(42-11)16-14-15-22(4)17-24(6)32(38)25(7)18-23(5)19-30(43-12)36(40)45-35/h14-16,18-19,21,24-29,31-35,38-39,41H,13,17,20H2,1-12H3/b16-14+,22-15-,23-18+,30-19-
• InChIKey: OYICHKYGIJJDEY-ZHQLONKLSA-N
• XLogP: 5.74
• TPSA: 123.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.89
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3Z,5E,11Z,13E)-16-[4-(4-ethoxy-2-hydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?

The IUPAC name of (3Z,5E,11Z,13E)-16-[4-(4-ethoxy-2-hydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (CID 177442872) is (3Z,5E,11Z,13E)-16-[4-(4-ethoxy-2-hydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

What is the SMILES notation for (3Z,5E,11Z,13E)-16-[4-(4-ethoxy-2-hydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?

The canonical SMILES for (3Z,5E,11Z,13E)-16-[4-(4-ethoxy-2-hydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is CCOC1CC(O)(C(C)C(O)C(C)C2OC(=O)/C(OC)=C/C(C)=C/C(C)C(O)C(C)C/C(C)=C\C=C\C2OC)OC(C(C)C)C1C.

What is the InChIKey of (3Z,5E,11Z,13E)-16-[4-(4-ethoxy-2-hydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?

The InChIKey is OYICHKYGIJJDEY-ZHQLONKLSA-N. The full InChI is InChI=1S/C37H62O9/c1-13-44-31-20-37(41,46-34(21(2)3)26(31)8)28(10)33(39)27(9)35-29(42-11)16-14-15-22(4)17-24(6)32(38)25(7)18-23(5)19-30(43-12)36(40)45-35/h14-16,18-19,21,24-29,31-35,38-39,41H,13,17,20H2,1-12H3/b16-14+,22-15-,23-18+,30-19-.

What are the key properties of (3Z,5E,11Z,13E)-16-[4-(4-ethoxy-2-hydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?

(3Z,5E,11Z,13E)-16-[4-(4-ethoxy-2-hydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one has a molecular weight of 650.89 g/mol, XLogP of 5.74, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5E,11Z,13E)-16-[4-(4-ethoxy-2-hydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is sourced from PubChem (CID 177442872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).