(26Z,39E,43E)-4,6,17,31,34,37,42,45-octahydroxy-16-oxoheptatetraconta-26,39,43-trien-2,32,35,46-tetraynoic acid

C47H70O11 — CID 44559664

IUPAC(26Z,39E,43E)-4,6,17,31,34,37,42,45-octahydroxy-16-oxoheptatetraconta-26,39,43-trien-2,32,35,46-tetraynoic acid
SMILESC#CC(O)/C=C/C(O)C/C=C/CC(O)C#CC(O)C#CC(O)CCC/C=C\CCCCCCCCC(O)C(=O)CCCCCCCCCC(O)CC(O)C#CC(=O)O
InChIInChI=1S/C47H70O11/c1-2-38(48)29-30-40(50)24-21-22-25-41(51)32-34-42(52)33-31-39(49)23-17-13-9-6-4-3-5-7-11-15-19-27-45(55)46(56)28-20-16-12-8-10-14-18-26-43(53)37-44(54)35-36-47(57)58/h1,6,9,21-22,29-30,38-45,48-55H,3-5,7-8,10-20,23-28,37H2,(H,57,58)/b9-6-,22-21+,30-29+
InChIKeyKRUXMXQCPNUFNI-JJOPJJRMSA-N
MW811.07 g/mol
LogP4.81
Rot. Bonds32

About (26Z,39E,43E)-4,6,17,31,34,37,42,45-octahydroxy-16-oxoheptatetraconta-26,39,43-trien-2,32,35,46-tetraynoic acid

(26Z,39E,43E)-4,6,17,31,34,37,42,45-octahydroxy-16-oxoheptatetraconta-26,39,43-trien-2,32,35,46-tetraynoic acid (PubChem CID 44559664) has the molecular formula C47H70O11 and a molecular weight of 811.07 g/mol. Its IUPAC name is (26Z,39E,43E)-4,6,17,31,34,37,42,45-octahydroxy-16-oxoheptatetraconta-26,39,43-trien-2,32,35,46-tetraynoic acid.

Molecular Properties

Compound Name(26Z,39E,43E)-4,6,17,31,34,37,42,45-octahydroxy-16-oxoheptatetraconta-26,39,43-trien-2,32,35,46-tetraynoic acid
PubChem CID44559664
Molecular FormulaC47H70O11
Molecular Weight811.07 g/mol
Exact Mass810.49
IUPAC Name(26Z,39E,43E)-4,6,17,31,34,37,42,45-octahydroxy-16-oxoheptatetraconta-26,39,43-trien-2,32,35,46-tetraynoic acid
SMILESC#CC(O)/C=C/C(O)C/C=C/CC(O)C#CC(O)C#CC(O)CCC/C=C\CCCCCCCCC(O)C(=O)CCCCCCCCCC(O)CC(O)C#CC(=O)O
InChIInChI=1S/C47H70O11/c1-2-38(48)29-30-40(50)24-21-22-25-41(51)32-34-42(52)33-31-39(49)23-17-13-9-6-4-3-5-7-11-15-19-27-45(55)46(56)28-20-16-12-8-10-14-18-26-43(53)37-44(54)35-36-47(57)58/h1,6,9,21-22,29-30,38-45,48-55H,3-5,7-8,10-20,23-28,37H2,(H,57,58)/b9-6-,22-21+,30-29+
InChIKeyKRUXMXQCPNUFNI-JJOPJJRMSA-N
XLogP4.81
TPSA216.21 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.07
LogP ≤ 54.81
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (26Z,39E,43E)-4,6,17,31,34,37,42,45-octahydroxy-16-oxoheptatetraconta-26,39,43-trien-2,32,35,46-tetraynoic acid with MolForge

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Related Compounds

(4R,5S,6S,19E,25E,27R,31S,34S,38R,42R,43E,45S)-4,5,6,27,31,34,38,42,45-nonahydroxy-21-oxoheptatetraconta-19,25,43-trien-2,32,35,46-tetraynoic acid
CID 162908351
(21E,43E)-4,5,6,19,34,38,42,45-octahydroxy-27-oxoheptatetraconta-21,43-dien-2,32,35,46-tetraynoic acid
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(20E,43E)-4,5,6,19,34,37,38,42,45-nonahydroxy-27-oxoheptatetraconta-20,43-dien-2,32,35,46-tetraynoic acid
CID 56970405
(12R,31R)-12,31-dihydroxydotetraconta-9,33-dienedioic acid
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(E)-3,28,33-trihydroxytritriacont-4-en-1,29,31-triyn-16-one
CID 10697103
21-hydroxytetraconta-6,9,31,34-tetraen-20-one
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CID 58271397
CID 58271397
12-hydroxyicos-14-enoic acid
CID 169277255
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
(Z)-7-hydroxyoctadec-9-enoic acid
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(Z,12R)-12-hydroxyoctadec-9-enoic acid;silver
CID 174840171

Frequently Asked Questions

What is the IUPAC name of (26Z,39E,43E)-4,6,17,31,34,37,42,45-octahydroxy-16-oxoheptatetraconta-26,39,43-trien-2,32,35,46-tetraynoic acid?
The IUPAC name of (26Z,39E,43E)-4,6,17,31,34,37,42,45-octahydroxy-16-oxoheptatetraconta-26,39,43-trien-2,32,35,46-tetraynoic acid (CID 44559664) is (26Z,39E,43E)-4,6,17,31,34,37,42,45-octahydroxy-16-oxoheptatetraconta-26,39,43-trien-2,32,35,46-tetraynoic acid.
What is the SMILES notation for (26Z,39E,43E)-4,6,17,31,34,37,42,45-octahydroxy-16-oxoheptatetraconta-26,39,43-trien-2,32,35,46-tetraynoic acid?
The canonical SMILES for (26Z,39E,43E)-4,6,17,31,34,37,42,45-octahydroxy-16-oxoheptatetraconta-26,39,43-trien-2,32,35,46-tetraynoic acid is C#CC(O)/C=C/C(O)C/C=C/CC(O)C#CC(O)C#CC(O)CCC/C=C\CCCCCCCCC(O)C(=O)CCCCCCCCCC(O)CC(O)C#CC(=O)O.
What is the InChIKey of (26Z,39E,43E)-4,6,17,31,34,37,42,45-octahydroxy-16-oxoheptatetraconta-26,39,43-trien-2,32,35,46-tetraynoic acid?
The InChIKey is KRUXMXQCPNUFNI-JJOPJJRMSA-N. The full InChI is InChI=1S/C47H70O11/c1-2-38(48)29-30-40(50)24-21-22-25-41(51)32-34-42(52)33-31-39(49)23-17-13-9-6-4-3-5-7-11-15-19-27-45(55)46(56)28-20-16-12-8-10-14-18-26-43(53)37-44(54)35-36-47(57)58/h1,6,9,21-22,29-30,38-45,48-55H,3-5,7-8,10-20,23-28,37H2,(H,57,58)/b9-6-,22-21+,30-29+.
What are the key properties of (26Z,39E,43E)-4,6,17,31,34,37,42,45-octahydroxy-16-oxoheptatetraconta-26,39,43-trien-2,32,35,46-tetraynoic acid?
(26Z,39E,43E)-4,6,17,31,34,37,42,45-octahydroxy-16-oxoheptatetraconta-26,39,43-trien-2,32,35,46-tetraynoic acid has a molecular weight of 811.07 g/mol, XLogP of 4.81, 32 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (26Z,39E,43E)-4,6,17,31,34,37,42,45-octahydroxy-16-oxoheptatetraconta-26,39,43-trien-2,32,35,46-tetraynoic acid is sourced from PubChem (CID 44559664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).