(3R,14S,21Z,27Z)-heptatetraconta-21,27-dien-1,12,15,46-tetrayne-3,14-diol

C47H76O2 — CID 10462153

IUPAC(3R,14S,21Z,27Z)-heptatetraconta-21,27-dien-1,12,15,46-tetrayne-3,14-diol
SMILESC#CCCCCCCCCCCCCCCCCC/C=C\CCCC/C=C\CCCCC#C[C@@H](O)C#CCCCCCCCC[C@@H](O)C#C
InChIInChI=1S/C47H76O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-35-38-41-44-47(49)45-42-39-36-33-32-34-37-40-43-46(48)4-2/h1-2,22-23,28-29,46-49H,5-21,24-27,30-40,43H2/b23-22-,29-28-/t46-,47+/m0/s1
InChIKeyCPNZZXPRVXMIMZ-QVFNEXKSSA-N
MW673.12 g/mol
LogP12.97
Rot. Bonds34

About (3R,14S,21Z,27Z)-heptatetraconta-21,27-dien-1,12,15,46-tetrayne-3,14-diol

(3R,14S,21Z,27Z)-heptatetraconta-21,27-dien-1,12,15,46-tetrayne-3,14-diol (PubChem CID 10462153) has the molecular formula C47H76O2 and a molecular weight of 673.12 g/mol. Its IUPAC name is (3R,14S,21Z,27Z)-heptatetraconta-21,27-dien-1,12,15,46-tetrayne-3,14-diol.

Molecular Properties

Compound Name(3R,14S,21Z,27Z)-heptatetraconta-21,27-dien-1,12,15,46-tetrayne-3,14-diol
PubChem CID10462153
Molecular FormulaC47H76O2
Molecular Weight673.12 g/mol
Exact Mass672.58
IUPAC Name(3R,14S,21Z,27Z)-heptatetraconta-21,27-dien-1,12,15,46-tetrayne-3,14-diol
SMILESC#CCCCCCCCCCCCCCCCCC/C=C\CCCC/C=C\CCCCC#C[C@@H](O)C#CCCCCCCCC[C@@H](O)C#C
InChIInChI=1S/C47H76O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-35-38-41-44-47(49)45-42-39-36-33-32-34-37-40-43-46(48)4-2/h1-2,22-23,28-29,46-49H,5-21,24-27,30-40,43H2/b23-22-,29-28-/t46-,47+/m0/s1
InChIKeyCPNZZXPRVXMIMZ-QVFNEXKSSA-N
XLogP12.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.12
LogP ≤ 512.97
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

(8Z)-(+)-1,8-Heptadecadiene-4,6-diyne-3,10-diol
CID 6438621
Petrosiol A
CID 71545416
Triangulyne A
CID 5469810
Dendroarboreol B
CID 5469788
Virol C
CID 11108150
Pellynol D
CID 10553995
Pellynol C
CID 10696478
(-)-Pellynol A
CID 11799453
(-)-Duryne F
CID 53355024
Petrosiol C
CID 71545564
Petrosiol D
CID 71545565
Triangulyne B
CID 5469811

Frequently Asked Questions

What is the IUPAC name of (3R,14S,21Z,27Z)-heptatetraconta-21,27-dien-1,12,15,46-tetrayne-3,14-diol?
The IUPAC name of (3R,14S,21Z,27Z)-heptatetraconta-21,27-dien-1,12,15,46-tetrayne-3,14-diol (CID 10462153) is (3R,14S,21Z,27Z)-heptatetraconta-21,27-dien-1,12,15,46-tetrayne-3,14-diol.
What is the SMILES notation for (3R,14S,21Z,27Z)-heptatetraconta-21,27-dien-1,12,15,46-tetrayne-3,14-diol?
The canonical SMILES for (3R,14S,21Z,27Z)-heptatetraconta-21,27-dien-1,12,15,46-tetrayne-3,14-diol is C#CCCCCCCCCCCCCCCCCC/C=C\CCCC/C=C\CCCCC#C[C@@H](O)C#CCCCCCCCC[C@@H](O)C#C.
What is the InChIKey of (3R,14S,21Z,27Z)-heptatetraconta-21,27-dien-1,12,15,46-tetrayne-3,14-diol?
The InChIKey is CPNZZXPRVXMIMZ-QVFNEXKSSA-N. The full InChI is InChI=1S/C47H76O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-35-38-41-44-47(49)45-42-39-36-33-32-34-37-40-43-46(48)4-2/h1-2,22-23,28-29,46-49H,5-21,24-27,30-40,43H2/b23-22-,29-28-/t46-,47+/m0/s1.
What are the key properties of (3R,14S,21Z,27Z)-heptatetraconta-21,27-dien-1,12,15,46-tetrayne-3,14-diol?
(3R,14S,21Z,27Z)-heptatetraconta-21,27-dien-1,12,15,46-tetrayne-3,14-diol has a molecular weight of 673.12 g/mol, XLogP of 12.97, 34 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,14S,21Z,27Z)-heptatetraconta-21,27-dien-1,12,15,46-tetrayne-3,14-diol is sourced from PubChem (CID 10462153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).