(15E,17E,19E,21E,23E)-13-butan-2-yl-1,3,9,29-tetrahydroxy-25-(5-hydroxyoxan-2-yl)oxy-28-methyl-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-7,11-dione

C39H60O11 — CID 145040907

IUPAC(15E,17E,19E,21E,23E)-13-butan-2-yl-1,3,9,29-tetrahydroxy-25-(5-hydroxyoxan-2-yl)oxy-28-methyl-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-7,11-dione
SMILESCCC(C)C1C/C=C\C=C\C=C\C=C\C=C\C(OC2CCC(O)CO2)CC2OC(O)(CC(O)CCCC(=O)CC(O)CC(=O)O1)CC(O)C2C
InChIInChI=1S/C39H60O11/c1-4-27(2)35-18-13-11-9-7-5-6-8-10-12-17-33(48-38-20-19-31(42)26-47-38)23-36-28(3)34(44)25-39(46,50-36)24-30(41)16-14-15-29(40)21-32(43)22-37(45)49-35/h5-13,17,27-28,30-36,38,41-44,46H,4,14-16,18-26H2,1-3H3/b6-5+,9-7+,10-8+,13-11-,17-12+
InChIKeyKQWIVJBWVGAWRK-RHJACKIOSA-N
MW704.90 g/mol
LogP4.51
Rot. Bonds4

About (15E,17E,19E,21E,23E)-13-butan-2-yl-1,3,9,29-tetrahydroxy-25-(5-hydroxyoxan-2-yl)oxy-28-methyl-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-7,11-dione

(15E,17E,19E,21E,23E)-13-butan-2-yl-1,3,9,29-tetrahydroxy-25-(5-hydroxyoxan-2-yl)oxy-28-methyl-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-7,11-dione (PubChem CID 145040907) has the molecular formula C39H60O11 and a molecular weight of 704.90 g/mol. Its IUPAC name is (15E,17E,19E,21E,23E)-13-butan-2-yl-1,3,9,29-tetrahydroxy-25-(5-hydroxyoxan-2-yl)oxy-28-methyl-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-7,11-dione.

Molecular Properties

Compound Name(15E,17E,19E,21E,23E)-13-butan-2-yl-1,3,9,29-tetrahydroxy-25-(5-hydroxyoxan-2-yl)oxy-28-methyl-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-7,11-dione
PubChem CID145040907
Molecular FormulaC39H60O11
Molecular Weight704.90 g/mol
Exact Mass704.41
IUPAC Name(15E,17E,19E,21E,23E)-13-butan-2-yl-1,3,9,29-tetrahydroxy-25-(5-hydroxyoxan-2-yl)oxy-28-methyl-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-7,11-dione
SMILESCCC(C)C1C/C=C\C=C\C=C\C=C\C=C\C(OC2CCC(O)CO2)CC2OC(O)(CC(O)CCCC(=O)CC(O)CC(=O)O1)CC(O)C2C
InChIInChI=1S/C39H60O11/c1-4-27(2)35-18-13-11-9-7-5-6-8-10-12-17-33(48-38-20-19-31(42)26-47-38)23-36-28(3)34(44)25-39(46,50-36)24-30(41)16-14-15-29(40)21-32(43)22-37(45)49-35/h5-13,17,27-28,30-36,38,41-44,46H,4,14-16,18-26H2,1-3H3/b6-5+,9-7+,10-8+,13-11-,17-12+
InChIKeyKQWIVJBWVGAWRK-RHJACKIOSA-N
XLogP4.51
TPSA172.21 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.90
LogP ≤ 54.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (15E,17E,19E,21E,23E)-13-butan-2-yl-1,3,9,29-tetrahydroxy-25-(5-hydroxyoxan-2-yl)oxy-28-methyl-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-7,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15E,17E,19E,21E,23E)-13-butan-2-yl-1,3,9,29-tetrahydroxy-25-(5-hydroxyoxan-2-yl)oxy-28-methyl-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-7,11-dione?
The IUPAC name of (15E,17E,19E,21E,23E)-13-butan-2-yl-1,3,9,29-tetrahydroxy-25-(5-hydroxyoxan-2-yl)oxy-28-methyl-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-7,11-dione (CID 145040907) is (15E,17E,19E,21E,23E)-13-butan-2-yl-1,3,9,29-tetrahydroxy-25-(5-hydroxyoxan-2-yl)oxy-28-methyl-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-7,11-dione.
What is the SMILES notation for (15E,17E,19E,21E,23E)-13-butan-2-yl-1,3,9,29-tetrahydroxy-25-(5-hydroxyoxan-2-yl)oxy-28-methyl-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-7,11-dione?
The canonical SMILES for (15E,17E,19E,21E,23E)-13-butan-2-yl-1,3,9,29-tetrahydroxy-25-(5-hydroxyoxan-2-yl)oxy-28-methyl-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-7,11-dione is CCC(C)C1C/C=C\C=C\C=C\C=C\C=C\C(OC2CCC(O)CO2)CC2OC(O)(CC(O)CCCC(=O)CC(O)CC(=O)O1)CC(O)C2C.
What is the InChIKey of (15E,17E,19E,21E,23E)-13-butan-2-yl-1,3,9,29-tetrahydroxy-25-(5-hydroxyoxan-2-yl)oxy-28-methyl-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-7,11-dione?
The InChIKey is KQWIVJBWVGAWRK-RHJACKIOSA-N. The full InChI is InChI=1S/C39H60O11/c1-4-27(2)35-18-13-11-9-7-5-6-8-10-12-17-33(48-38-20-19-31(42)26-47-38)23-36-28(3)34(44)25-39(46,50-36)24-30(41)16-14-15-29(40)21-32(43)22-37(45)49-35/h5-13,17,27-28,30-36,38,41-44,46H,4,14-16,18-26H2,1-3H3/b6-5+,9-7+,10-8+,13-11-,17-12+.
What are the key properties of (15E,17E,19E,21E,23E)-13-butan-2-yl-1,3,9,29-tetrahydroxy-25-(5-hydroxyoxan-2-yl)oxy-28-methyl-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-7,11-dione?
(15E,17E,19E,21E,23E)-13-butan-2-yl-1,3,9,29-tetrahydroxy-25-(5-hydroxyoxan-2-yl)oxy-28-methyl-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-7,11-dione has a molecular weight of 704.90 g/mol, XLogP of 4.51, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (15E,17E,19E,21E,23E)-13-butan-2-yl-1,3,9,29-tetrahydroxy-25-(5-hydroxyoxan-2-yl)oxy-28-methyl-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-7,11-dione is sourced from PubChem (CID 145040907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).