(20E,43E)-4,5,6,19,34,37,38,42,45-nonahydroxy-27-oxoheptatetraconta-20,43-dien-2,32,35,46-tetraynoic acid

C47H72O12 — CID 56970405

IUPAC(20E,43E)-4,5,6,19,34,37,38,42,45-nonahydroxy-27-oxoheptatetraconta-20,43-dien-2,32,35,46-tetraynoic acid
SMILESC#CC(O)/C=C/C(O)CCCC(O)C(O)C#CC(O)C#CCCCCC(=O)CCCCC/C=C/C(O)CCCCCCCCCCCCC(O)C(O)C(O)C#CC(=O)O
InChIInChI=1S/C47H72O12/c1-2-37(48)31-32-41(52)28-22-30-42(53)43(54)34-33-40(51)27-20-15-14-19-26-39(50)25-18-12-9-11-17-24-38(49)23-16-10-7-5-3-4-6-8-13-21-29-44(55)47(59)45(56)35-36-46(57)58/h1,17,24,31-32,37-38,40-45,47-49,51-56,59H,3-16,18-19,21-23,25-26,28-30H2,(H,57,58)/b24-17+,32-31+
InChIKeyUZAJTRNBLWGVHN-FAPUTINHSA-N
MW829.08 g/mol
LogP4.01
Rot. Bonds33

About (20E,43E)-4,5,6,19,34,37,38,42,45-nonahydroxy-27-oxoheptatetraconta-20,43-dien-2,32,35,46-tetraynoic acid

(20E,43E)-4,5,6,19,34,37,38,42,45-nonahydroxy-27-oxoheptatetraconta-20,43-dien-2,32,35,46-tetraynoic acid (PubChem CID 56970405) has the molecular formula C47H72O12 and a molecular weight of 829.08 g/mol. Its IUPAC name is (20E,43E)-4,5,6,19,34,37,38,42,45-nonahydroxy-27-oxoheptatetraconta-20,43-dien-2,32,35,46-tetraynoic acid.

Molecular Properties

Compound Name(20E,43E)-4,5,6,19,34,37,38,42,45-nonahydroxy-27-oxoheptatetraconta-20,43-dien-2,32,35,46-tetraynoic acid
PubChem CID56970405
Molecular FormulaC47H72O12
Molecular Weight829.08 g/mol
Exact Mass828.50
IUPAC Name(20E,43E)-4,5,6,19,34,37,38,42,45-nonahydroxy-27-oxoheptatetraconta-20,43-dien-2,32,35,46-tetraynoic acid
SMILESC#CC(O)/C=C/C(O)CCCC(O)C(O)C#CC(O)C#CCCCCC(=O)CCCCC/C=C/C(O)CCCCCCCCCCCCC(O)C(O)C(O)C#CC(=O)O
InChIInChI=1S/C47H72O12/c1-2-37(48)31-32-41(52)28-22-30-42(53)43(54)34-33-40(51)27-20-15-14-19-26-39(50)25-18-12-9-11-17-24-38(49)23-16-10-7-5-3-4-6-8-13-21-29-44(55)47(59)45(56)35-36-46(57)58/h1,17,24,31-32,37-38,40-45,47-49,51-56,59H,3-16,18-19,21-23,25-26,28-30H2,(H,57,58)/b24-17+,32-31+
InChIKeyUZAJTRNBLWGVHN-FAPUTINHSA-N
XLogP4.01
TPSA236.44 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds33
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.08
LogP ≤ 54.01
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

(21E,43E)-4,5,6,19,34,38,42,45-octahydroxy-27-oxoheptatetraconta-21,43-dien-2,32,35,46-tetraynoic acid
CID 56950648
(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
33,44-dihydroxyhexatetraconta-3,25,42-trien-1,31,34,45-tetrayn-19-one
CID 85211531
(3R,4E,14R,20E,27Z,43Z)-hexatetraconta-4,20,27,43-tetraen-1,12,15,45-tetrayne-3,14,22-triol
CID 10556398
(E)-3,28,33-trihydroxytritriacont-4-en-1,29,31-triyn-16-one
CID 10697103
29-hydroxyhentriaconta-16,27-dien-2,19,30-triynoic acid
CID 163110324
(16Z,27E)-29-hydroxyhentriaconta-16,27-dien-2,19,30-triynoic acid
CID 171119949
(3S,4E,14S)-hexatetraconta-4,21,27,43-tetraen-1,12,15,45-tetrayne-3,14-diol
CID 162957117
(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
(4E,12Z,23E,27Z,42E)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20,44-triol
CID 10462106
(4E,17E,27E)-29-hydroxyhentriaconta-4,17,27-trien-2,20,30-triynoic acid
CID 20839692
(3S,4E,14S,17E,21Z,27Z,43Z)-hexatetraconta-4,17,21,27,43-pentaen-1,12,15,45-tetrayne-3,14-diol
CID 10055069

Frequently Asked Questions

What is the IUPAC name of (20E,43E)-4,5,6,19,34,37,38,42,45-nonahydroxy-27-oxoheptatetraconta-20,43-dien-2,32,35,46-tetraynoic acid?
The IUPAC name of (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) is (20E,43E)-4,5,6,19,34,37,38,42,45-nonahydroxy-27-oxoheptatetraconta-20,43-dien-2,32,35,46-tetraynoic acid.
What is the SMILES notation for (20E,43E)-4,5,6,19,34,37,38,42,45-nonahydroxy-27-oxoheptatetraconta-20,43-dien-2,32,35,46-tetraynoic acid?
The canonical SMILES for (20E,43E)-4,5,6,19,34,37,38,42,45-nonahydroxy-27-oxoheptatetraconta-20,43-dien-2,32,35,46-tetraynoic acid is C#CC(O)/C=C/C(O)CCCC(O)C(O)C#CC(O)C#CCCCCC(=O)CCCCC/C=C/C(O)CCCCCCCCCCCCC(O)C(O)C(O)C#CC(=O)O.
What is the InChIKey of (20E,43E)-4,5,6,19,34,37,38,42,45-nonahydroxy-27-oxoheptatetraconta-20,43-dien-2,32,35,46-tetraynoic acid?
The InChIKey is UZAJTRNBLWGVHN-FAPUTINHSA-N. The full InChI is InChI=1S/C47H72O12/c1-2-37(48)31-32-41(52)28-22-30-42(53)43(54)34-33-40(51)27-20-15-14-19-26-39(50)25-18-12-9-11-17-24-38(49)23-16-10-7-5-3-4-6-8-13-21-29-44(55)47(59)45(56)35-36-46(57)58/h1,17,24,31-32,37-38,40-45,47-49,51-56,59H,3-16,18-19,21-23,25-26,28-30H2,(H,57,58)/b24-17+,32-31+.
What are the key properties of (20E,43E)-4,5,6,19,34,37,38,42,45-nonahydroxy-27-oxoheptatetraconta-20,43-dien-2,32,35,46-tetraynoic acid?
(20E,43E)-4,5,6,19,34,37,38,42,45-nonahydroxy-27-oxoheptatetraconta-20,43-dien-2,32,35,46-tetraynoic acid has a molecular weight of 829.08 g/mol, XLogP of 4.01, 33 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (20E,43E)-4,5,6,19,34,37,38,42,45-nonahydroxy-27-oxoheptatetraconta-20,43-dien-2,32,35,46-tetraynoic acid is sourced from PubChem (CID 56970405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).