7,15,22-tri(tetradecoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne-6,14,23-triol

C66H96O6 — CID 177400113

IUPAC7,15,22-tri(tetradecoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne-6,14,23-triol
SMILESCCCCCCCCCCCCCCOc1cc2c(cc1O)C#Cc1cc(O)c(OCCCCCCCCCCCCCC)cc1C#Cc1cc(OCCCCCCCCCCCCCC)c(O)cc1C#C2
InChIInChI=1S/C66H96O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-46-70-64-52-58-43-42-57-51-63(69)66(72-48-39-36-33-30-27-24-21-18-15-12-9-6-3)54-60(57)45-44-59-53-65(62(68)50-56(59)41-40-55(58)49-61(64)67)71-47-38-35-32-29-26-23-20-17-14-11-8-5-2/h49-54,67-69H,4-39,46-48H2,1-3H3
InChIKeyKOXDTQGVHYFUKP-UHFFFAOYSA-N
MW985.49 g/mol
LogP18.56
Rot. Bonds42

About 7,15,22-tri(tetradecoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne-6,14,23-triol

7,15,22-tri(tetradecoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne-6,14,23-triol (PubChem CID 177400113) has the molecular formula C66H96O6 and a molecular weight of 985.49 g/mol. Its IUPAC name is 7,15,22-tri(tetradecoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne-6,14,23-triol.

Molecular Properties

Compound Name7,15,22-tri(tetradecoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne-6,14,23-triol
PubChem CID177400113
Molecular FormulaC66H96O6
Molecular Weight985.49 g/mol
Exact Mass984.72
IUPAC Name7,15,22-tri(tetradecoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne-6,14,23-triol
SMILESCCCCCCCCCCCCCCOc1cc2c(cc1O)C#Cc1cc(O)c(OCCCCCCCCCCCCCC)cc1C#Cc1cc(OCCCCCCCCCCCCCC)c(O)cc1C#C2
InChIInChI=1S/C66H96O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-46-70-64-52-58-43-42-57-51-63(69)66(72-48-39-36-33-30-27-24-21-18-15-12-9-6-3)54-60(57)45-44-59-53-65(62(68)50-56(59)41-40-55(58)49-61(64)67)71-47-38-35-32-29-26-23-20-17-14-11-8-5-2/h49-54,67-69H,4-39,46-48H2,1-3H3
InChIKeyKOXDTQGVHYFUKP-UHFFFAOYSA-N
XLogP18.56
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.49
LogP ≤ 518.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7,15,22-tri(tetradecoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne-6,14,23-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,15,22-tri(tetradecoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne-6,14,23-triol?
The IUPAC name of 7,15,22-tri(tetradecoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne-6,14,23-triol (CID 177400113) is 7,15,22-tri(tetradecoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne-6,14,23-triol.
What is the SMILES notation for 7,15,22-tri(tetradecoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne-6,14,23-triol?
The canonical SMILES for 7,15,22-tri(tetradecoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne-6,14,23-triol is CCCCCCCCCCCCCCOc1cc2c(cc1O)C#Cc1cc(O)c(OCCCCCCCCCCCCCC)cc1C#Cc1cc(OCCCCCCCCCCCCCC)c(O)cc1C#C2.
What is the InChIKey of 7,15,22-tri(tetradecoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne-6,14,23-triol?
The InChIKey is KOXDTQGVHYFUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H96O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-46-70-64-52-58-43-42-57-51-63(69)66(72-48-39-36-33-30-27-24-21-18-15-12-9-6-3)54-60(57)45-44-59-53-65(62(68)50-56(59)41-40-55(58)49-61(64)67)71-47-38-35-32-29-26-23-20-17-14-11-8-5-2/h49-54,67-69H,4-39,46-48H2,1-3H3.
What are the key properties of 7,15,22-tri(tetradecoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne-6,14,23-triol?
7,15,22-tri(tetradecoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne-6,14,23-triol has a molecular weight of 985.49 g/mol, XLogP of 18.56, 42 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,15,22-tri(tetradecoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne-6,14,23-triol is sourced from PubChem (CID 177400113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).