(3S,4E,14S)-hexatetraconta-4,21,27,43-tetraen-1,12,15,45-tetrayne-3,14-diol

C46H70O2 — CID 162957117

IUPAC(3S,4E,14S)-hexatetraconta-4,21,27,43-tetraen-1,12,15,45-tetrayne-3,14-diol
SMILESC#CC=CCCCCCCCCCCCCCCC=CCCCCC=CCCCCC#C[C@@H](O)C#CCCCCCC/C=C/[C@H](O)C#C
InChIInChI=1S/C46H70O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-34-37-40-43-46(48)44-41-38-35-32-31-33-36-39-42-45(47)4-2/h1-2,5-6,21-22,27-28,39,42,45-48H,7-20,23-26,29-38H2/b6-5?,22-21?,28-27?,42-39+/t45-,46-/m1/s1
InChIKeyJHDVAFXLNSEWLY-GDFCBIEBSA-N
MW655.06 g/mol
LogP12.13
Rot. Bonds31

About (3S,4E,14S)-hexatetraconta-4,21,27,43-tetraen-1,12,15,45-tetrayne-3,14-diol

(3S,4E,14S)-hexatetraconta-4,21,27,43-tetraen-1,12,15,45-tetrayne-3,14-diol (PubChem CID 162957117) has the molecular formula C46H70O2 and a molecular weight of 655.06 g/mol. Its IUPAC name is (3S,4E,14S)-hexatetraconta-4,21,27,43-tetraen-1,12,15,45-tetrayne-3,14-diol.

Molecular Properties

Compound Name(3S,4E,14S)-hexatetraconta-4,21,27,43-tetraen-1,12,15,45-tetrayne-3,14-diol
PubChem CID162957117
Molecular FormulaC46H70O2
Molecular Weight655.06 g/mol
Exact Mass654.54
IUPAC Name(3S,4E,14S)-hexatetraconta-4,21,27,43-tetraen-1,12,15,45-tetrayne-3,14-diol
SMILESC#CC=CCCCCCCCCCCCCCCC=CCCCCC=CCCCCC#C[C@@H](O)C#CCCCCCC/C=C/[C@H](O)C#C
InChIInChI=1S/C46H70O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-34-37-40-43-46(48)44-41-38-35-32-31-33-36-39-42-45(47)4-2/h1-2,5-6,21-22,27-28,39,42,45-48H,7-20,23-26,29-38H2/b6-5?,22-21?,28-27?,42-39+/t45-,46-/m1/s1
InChIKeyJHDVAFXLNSEWLY-GDFCBIEBSA-N
XLogP12.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.06
LogP ≤ 512.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
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
(4E,12Z,23E,27Z,42E)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20,44-triol
CID 10462106
(3S,4E,12Z,20S,23E,27Z,42Z)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20-diol
CID 162954731
triaconta-4,15,26-trien-1,12,29-triyne-3,28-diol
CID 54004088
(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
20-hydroxyhexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayn-3-one
CID 74051760
(4E,17E,27E)-29-hydroxyhentriaconta-4,17,27-trien-2,20,30-triynoic acid
CID 20839692
icosa-4,13-dien-1-yn-3-ol
CID 163112599

Frequently Asked Questions

What is the IUPAC name of (3S,4E,14S)-hexatetraconta-4,21,27,43-tetraen-1,12,15,45-tetrayne-3,14-diol?
The IUPAC name of (3S,4E,14S)-hexatetraconta-4,21,27,43-tetraen-1,12,15,45-tetrayne-3,14-diol (CID 162957117) is (3S,4E,14S)-hexatetraconta-4,21,27,43-tetraen-1,12,15,45-tetrayne-3,14-diol.
What is the SMILES notation for (3S,4E,14S)-hexatetraconta-4,21,27,43-tetraen-1,12,15,45-tetrayne-3,14-diol?
The canonical SMILES for (3S,4E,14S)-hexatetraconta-4,21,27,43-tetraen-1,12,15,45-tetrayne-3,14-diol is C#CC=CCCCCCCCCCCCCCCC=CCCCCC=CCCCCC#C[C@@H](O)C#CCCCCCC/C=C/[C@H](O)C#C.
What is the InChIKey of (3S,4E,14S)-hexatetraconta-4,21,27,43-tetraen-1,12,15,45-tetrayne-3,14-diol?
The InChIKey is JHDVAFXLNSEWLY-GDFCBIEBSA-N. The full InChI is InChI=1S/C46H70O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-34-37-40-43-46(48)44-41-38-35-32-31-33-36-39-42-45(47)4-2/h1-2,5-6,21-22,27-28,39,42,45-48H,7-20,23-26,29-38H2/b6-5?,22-21?,28-27?,42-39+/t45-,46-/m1/s1.
What are the key properties of (3S,4E,14S)-hexatetraconta-4,21,27,43-tetraen-1,12,15,45-tetrayne-3,14-diol?
(3S,4E,14S)-hexatetraconta-4,21,27,43-tetraen-1,12,15,45-tetrayne-3,14-diol has a molecular weight of 655.06 g/mol, XLogP of 12.13, 31 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E,14S)-hexatetraconta-4,21,27,43-tetraen-1,12,15,45-tetrayne-3,14-diol is sourced from PubChem (CID 162957117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).