(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

C47H70O12 — CID 162908351

IUPAC(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
SMILESC#C[C@@H](O)/C=C/[C@H](O)CCC[C@@H](O)CC#C[C@H](O)C#C[C@@H](O)CCC[C@@H](O)/C=C/CCCC(=O)/C=C/CCCCCCCCCCCC[C@H](O)[C@H](O)[C@H](O)C#CC(=O)O
InChIInChI=1S/C47H70O12/c1-2-37(48)31-32-41(52)27-19-25-40(51)26-20-29-43(54)34-33-42(53)28-18-24-39(50)23-16-13-15-22-38(49)21-14-11-9-7-5-3-4-6-8-10-12-17-30-44(55)47(59)45(56)35-36-46(57)58/h1,14,16,21,23,31-32,37,39-45,47-48,50-56,59H,3-13,15,17-19,22,24-28,30H2,(H,57,58)/b21-14+,23-16+,32-31+/t37-,39+,40-,41-,42+,43+,44+,45-,47+/m1/s1
InChIKeyQGUOXVDMUDHUSI-YZRXRCACSA-N
MW827.06 g/mol
LogP3.78
Rot. Bonds32

About (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

(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 (PubChem CID 162908351) has the molecular formula C47H70O12 and a molecular weight of 827.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162908351
Molecular FormulaC47H70O12
Molecular Weight827.06 g/mol
Exact Mass826.49
IUPAC Name(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
SMILESC#C[C@@H](O)/C=C/[C@H](O)CCC[C@@H](O)CC#C[C@H](O)C#C[C@@H](O)CCC[C@@H](O)/C=C/CCCC(=O)/C=C/CCCCCCCCCCCC[C@H](O)[C@H](O)[C@H](O)C#CC(=O)O
InChIInChI=1S/C47H70O12/c1-2-37(48)31-32-41(52)27-19-25-40(51)26-20-29-43(54)34-33-42(53)28-18-24-39(50)23-16-13-15-22-38(49)21-14-11-9-7-5-3-4-6-8-10-12-17-30-44(55)47(59)45(56)35-36-46(57)58/h1,14,16,21,23,31-32,37,39-45,47-48,50-56,59H,3-13,15,17-19,22,24-28,30H2,(H,57,58)/b21-14+,23-16+,32-31+/t37-,39+,40-,41-,42+,43+,44+,45-,47+/m1/s1
InChIKeyQGUOXVDMUDHUSI-YZRXRCACSA-N
XLogP3.78
TPSA236.44 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.06
LogP ≤ 53.78
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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CID 56950648
(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
(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
(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
(Z,3S,11S,14S)-3,11,14-trihydroxyoctadec-9-en-12-ynoic acid
CID 162935480
33,44-dihydroxyhexatetraconta-3,25,42-trien-1,31,34,45-tetrayn-19-one
CID 85211531
tetratriacont-30-en-2,4,19,33-tetrayne-1,6,32-triol
CID 162856329
(3R,4E,26E,28R)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol
CID 162943596
(3R,4E,11E,17E,28E,30R)-dotriaconta-4,11,17,28-tetraen-1,31-diyne-3,30-diol
CID 53262797

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#C[C@@H](O)/C=C/[C@H](O)CCC[C@@H](O)CC#C[C@H](O)C#C[C@@H](O)CCC[C@@H](O)/C=C/CCCC(=O)/C=C/CCCCCCCCCCCC[C@H](O)[C@H](O)[C@H](O)C#CC(=O)O.
What is the InChIKey of (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?
The InChIKey is QGUOXVDMUDHUSI-YZRXRCACSA-N. The full InChI is InChI=1S/C47H70O12/c1-2-37(48)31-32-41(52)27-19-25-40(51)26-20-29-43(54)34-33-42(53)28-18-24-39(50)23-16-13-15-22-38(49)21-14-11-9-7-5-3-4-6-8-10-12-17-30-44(55)47(59)45(56)35-36-46(57)58/h1,14,16,21,23,31-32,37,39-45,47-48,50-56,59H,3-13,15,17-19,22,24-28,30H2,(H,57,58)/b21-14+,23-16+,32-31+/t37-,39+,40-,41-,42+,43+,44+,45-,47+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 827.06 g/mol, XLogP of 3.78, 32 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162908351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).