(4E,12Z,23E,27Z,42E)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20,44-triol

C46H68O3 — CID 10462106

IUPAC(4E,12Z,23E,27Z,42E)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20,44-triol
SMILESC#CC(O)/C=C/CCCCCC/C=C\CCCCC#CC(O)C#C/C=C/CC/C=C\CCCCCCCCCCCCC/C=C/C(O)C#C
InChIInChI=1S/C46H68O3/c1-3-44(47)40-36-32-28-24-20-16-12-10-8-6-5-7-9-11-13-18-22-26-30-34-38-42-46(49)43-39-35-31-27-23-19-15-14-17-21-25-29-33-37-41-45(48)4-2/h1-2,13,15,18-19,30,34,36-37,40-41,44-49H,5-12,14,16-17,20-29,31-33,35H2/b18-13-,19-15-,34-30+,40-36+,41-37+
InChIKeyJMDLXSJNUCOOQN-CLDNIBPTSA-N
MW669.05 g/mol
LogP10.88
Rot. Bonds30

About (4E,12Z,23E,27Z,42E)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20,44-triol

(4E,12Z,23E,27Z,42E)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20,44-triol (PubChem CID 10462106) has the molecular formula C46H68O3 and a molecular weight of 669.05 g/mol. Its IUPAC name is (4E,12Z,23E,27Z,42E)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20,44-triol.

Molecular Properties

Compound Name(4E,12Z,23E,27Z,42E)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20,44-triol
PubChem CID10462106
Molecular FormulaC46H68O3
Molecular Weight669.05 g/mol
Exact Mass668.52
IUPAC Name(4E,12Z,23E,27Z,42E)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20,44-triol
SMILESC#CC(O)/C=C/CCCCCC/C=C\CCCCC#CC(O)C#C/C=C/CC/C=C\CCCCCCCCCCCCC/C=C/C(O)C#C
InChIInChI=1S/C46H68O3/c1-3-44(47)40-36-32-28-24-20-16-12-10-8-6-5-7-9-11-13-18-22-26-30-34-38-42-46(49)43-39-35-31-27-23-19-15-14-17-21-25-29-33-37-41-45(48)4-2/h1-2,13,15,18-19,30,34,36-37,40-41,44-49H,5-12,14,16-17,20-29,31-33,35H2/b18-13-,19-15-,34-30+,40-36+,41-37+
InChIKeyJMDLXSJNUCOOQN-CLDNIBPTSA-N
XLogP10.88
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.05
LogP ≤ 510.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(3S,4E,14S,17E,21Z,27Z,43Z)-hexatetraconta-4,17,21,27,43-pentaen-1,12,15,45-tetrayne-3,14-diol
CID 10055069
(3S,4E,12Z,20S,23E,27Z,42Z)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20-diol
CID 162954731
(3S,4E,14S)-hexatetraconta-4,21,27,43-tetraen-1,12,15,45-tetrayne-3,14-diol
CID 162957117
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
20-hydroxyhexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,44-dione
CID 163134535
triaconta-4,15,26-trien-1,12,29-triyne-3,28-diol
CID 54004088
20-hydroxyhexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayn-3-one
CID 74051760
(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
(3S,4Z,15E,26E,28S)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol
CID 162943598
(4E,17E,27E)-29-hydroxyhentriaconta-4,17,27-trien-2,20,30-triynoic acid
CID 20839692

Frequently Asked Questions

What is the IUPAC name of (4E,12Z,23E,27Z,42E)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20,44-triol?
The IUPAC name of (4E,12Z,23E,27Z,42E)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20,44-triol (CID 10462106) is (4E,12Z,23E,27Z,42E)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20,44-triol.
What is the SMILES notation for (4E,12Z,23E,27Z,42E)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20,44-triol?
The canonical SMILES for (4E,12Z,23E,27Z,42E)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20,44-triol is C#CC(O)/C=C/CCCCCC/C=C\CCCCC#CC(O)C#C/C=C/CC/C=C\CCCCCCCCCCCCC/C=C/C(O)C#C.
What is the InChIKey of (4E,12Z,23E,27Z,42E)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20,44-triol?
The InChIKey is JMDLXSJNUCOOQN-CLDNIBPTSA-N. The full InChI is InChI=1S/C46H68O3/c1-3-44(47)40-36-32-28-24-20-16-12-10-8-6-5-7-9-11-13-18-22-26-30-34-38-42-46(49)43-39-35-31-27-23-19-15-14-17-21-25-29-33-37-41-45(48)4-2/h1-2,13,15,18-19,30,34,36-37,40-41,44-49H,5-12,14,16-17,20-29,31-33,35H2/b18-13-,19-15-,34-30+,40-36+,41-37+.
What are the key properties of (4E,12Z,23E,27Z,42E)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20,44-triol?
(4E,12Z,23E,27Z,42E)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20,44-triol has a molecular weight of 669.05 g/mol, XLogP of 10.88, 30 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,12Z,23E,27Z,42E)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20,44-triol is sourced from PubChem (CID 10462106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).