25-[[7,15,23-tris(methoxymethoxy)-14,22-bis(16-oxopentacosa-12,14-diynoxy)-6-tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triynyl]oxy]pentacosa-11,13-diyn-10-one

C105H144O12 — CID 132511498

IUPAC25-[[7,15,23-tris(methoxymethoxy)-14,22-bis(16-oxopentacosa-12,14-diynoxy)-6-tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triynyl]oxy]pentacosa-11,13-diyn-10-one
SMILESCCCCCCCCCC(=O)C#CC#CCCCCCCCCCCCOc1cc2c(cc1OCOC)C#Cc1cc(OCCCCCCCCCCCC#CC#CC(=O)CCCCCCCCC)c(OCOC)cc1C#Cc1cc(OCCCCCCCCCCCC#CC#CC(=O)CCCCCCCCC)c(OCOC)cc1C#C2
InChIInChI=1S/C105H144O12/c1-7-10-13-16-40-49-58-67-97(106)70-61-52-43-34-28-22-19-25-31-37-46-55-64-79-112-100-82-91-73-76-95-86-104(116-89-110-5)102(114-81-66-57-48-39-33-27-21-24-30-36-45-54-63-72-99(108)69-60-51-42-18-15-12-9-3)84-93(95)75-78-96-87-105(117-90-111-6)101(83-92(96)74-77-94(91)85-103(100)115-88-109-4)113-80-65-56-47-38-32-26-20-23-29-35-44-53-62-71-98(107)68-59-50-41-17-14-11-8-2/h82-87H,7-42,46-51,55-60,64-69,79-81,88-90H2,1-6H3
InChIKeyCMRFBUKHZQTUMR-UHFFFAOYSA-N
MW1598.29 g/mol
LogP25.14
Rot. Bonds69

About 25-[[7,15,23-tris(methoxymethoxy)-14,22-bis(16-oxopentacosa-12,14-diynoxy)-6-tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triynyl]oxy]pentacosa-11,13-diyn-10-one

25-[[7,15,23-tris(methoxymethoxy)-14,22-bis(16-oxopentacosa-12,14-diynoxy)-6-tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triynyl]oxy]pentacosa-11,13-diyn-10-one (PubChem CID 132511498) has the molecular formula C105H144O12 and a molecular weight of 1598.29 g/mol. Its IUPAC name is 25-[[7,15,23-tris(methoxymethoxy)-14,22-bis(16-oxopentacosa-12,14-diynoxy)-6-tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triynyl]oxy]pentacosa-11,13-diyn-10-one.

Molecular Properties

Compound Name25-[[7,15,23-tris(methoxymethoxy)-14,22-bis(16-oxopentacosa-12,14-diynoxy)-6-tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triynyl]oxy]pentacosa-11,13-diyn-10-one
PubChem CID132511498
Molecular FormulaC105H144O12
Molecular Weight1598.29 g/mol
Exact Mass1597.07
IUPAC Name25-[[7,15,23-tris(methoxymethoxy)-14,22-bis(16-oxopentacosa-12,14-diynoxy)-6-tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triynyl]oxy]pentacosa-11,13-diyn-10-one
SMILESCCCCCCCCCC(=O)C#CC#CCCCCCCCCCCCOc1cc2c(cc1OCOC)C#Cc1cc(OCCCCCCCCCCCC#CC#CC(=O)CCCCCCCCC)c(OCOC)cc1C#Cc1cc(OCCCCCCCCCCCC#CC#CC(=O)CCCCCCCCC)c(OCOC)cc1C#C2
InChIInChI=1S/C105H144O12/c1-7-10-13-16-40-49-58-67-97(106)70-61-52-43-34-28-22-19-25-31-37-46-55-64-79-112-100-82-91-73-76-95-86-104(116-89-110-5)102(114-81-66-57-48-39-33-27-21-24-30-36-45-54-63-72-99(108)69-60-51-42-18-15-12-9-3)84-93(95)75-78-96-87-105(117-90-111-6)101(83-92(96)74-77-94(91)85-103(100)115-88-109-4)113-80-65-56-47-38-32-26-20-23-29-35-44-53-62-71-98(107)68-59-50-41-17-14-11-8-2/h82-87H,7-42,46-51,55-60,64-69,79-81,88-90H2,1-6H3
InChIKeyCMRFBUKHZQTUMR-UHFFFAOYSA-N
XLogP25.14
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds69
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001598.29
LogP ≤ 525.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 25-[[7,15,23-tris(methoxymethoxy)-14,22-bis(16-oxopentacosa-12,14-diynoxy)-6-tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triynyl]oxy]pentacosa-11,13-diyn-10-one with MolForge

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Related Compounds

6,7,14,15,22,23-hexakis(pentacosa-12,14-diynoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne
CID 102136580
tetradec-7-yn-6-one
CID 12537067
pentadec-8-yn-7-one
CID 10846701
3,4,5-tridodecoxy-N-[12-[(3,4,5-tridodecoxybenzoyl)amino]dodeca-5,7-diynyl]benzamide
CID 102112474
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
2-methoxyethyl tricosa-10,12-diynoate
CID 154199637
dodeca-5,7-diyn-4-one
CID 125494229
methyl 8-oxooctadec-9-ynoate
CID 71332554
(3,6,7,10,11-pentaheptoxytriphenylen-2-yl) undec-10-ynoate
CID 102409386
N-[2-(2-methoxyethoxy)ethyl]pentacosa-10,12-diynamide
CID 59079215
octadeca-8,10-diynoic acid
CID 5312666
hentriaconta-12,14-diynoic acid
CID 134916943

Frequently Asked Questions

What is the IUPAC name of 25-[[7,15,23-tris(methoxymethoxy)-14,22-bis(16-oxopentacosa-12,14-diynoxy)-6-tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triynyl]oxy]pentacosa-11,13-diyn-10-one?
The IUPAC name of 25-[[7,15,23-tris(methoxymethoxy)-14,22-bis(16-oxopentacosa-12,14-diynoxy)-6-tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triynyl]oxy]pentacosa-11,13-diyn-10-one (CID 132511498) is 25-[[7,15,23-tris(methoxymethoxy)-14,22-bis(16-oxopentacosa-12,14-diynoxy)-6-tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triynyl]oxy]pentacosa-11,13-diyn-10-one.
What is the SMILES notation for 25-[[7,15,23-tris(methoxymethoxy)-14,22-bis(16-oxopentacosa-12,14-diynoxy)-6-tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triynyl]oxy]pentacosa-11,13-diyn-10-one?
The canonical SMILES for 25-[[7,15,23-tris(methoxymethoxy)-14,22-bis(16-oxopentacosa-12,14-diynoxy)-6-tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triynyl]oxy]pentacosa-11,13-diyn-10-one is CCCCCCCCCC(=O)C#CC#CCCCCCCCCCCCOc1cc2c(cc1OCOC)C#Cc1cc(OCCCCCCCCCCCC#CC#CC(=O)CCCCCCCCC)c(OCOC)cc1C#Cc1cc(OCCCCCCCCCCCC#CC#CC(=O)CCCCCCCCC)c(OCOC)cc1C#C2.
What is the InChIKey of 25-[[7,15,23-tris(methoxymethoxy)-14,22-bis(16-oxopentacosa-12,14-diynoxy)-6-tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triynyl]oxy]pentacosa-11,13-diyn-10-one?
The InChIKey is CMRFBUKHZQTUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H144O12/c1-7-10-13-16-40-49-58-67-97(106)70-61-52-43-34-28-22-19-25-31-37-46-55-64-79-112-100-82-91-73-76-95-86-104(116-89-110-5)102(114-81-66-57-48-39-33-27-21-24-30-36-45-54-63-72-99(108)69-60-51-42-18-15-12-9-3)84-93(95)75-78-96-87-105(117-90-111-6)101(83-92(96)74-77-94(91)85-103(100)115-88-109-4)113-80-65-56-47-38-32-26-20-23-29-35-44-53-62-71-98(107)68-59-50-41-17-14-11-8-2/h82-87H,7-42,46-51,55-60,64-69,79-81,88-90H2,1-6H3.
What are the key properties of 25-[[7,15,23-tris(methoxymethoxy)-14,22-bis(16-oxopentacosa-12,14-diynoxy)-6-tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triynyl]oxy]pentacosa-11,13-diyn-10-one?
25-[[7,15,23-tris(methoxymethoxy)-14,22-bis(16-oxopentacosa-12,14-diynoxy)-6-tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triynyl]oxy]pentacosa-11,13-diyn-10-one has a molecular weight of 1598.29 g/mol, XLogP of 25.14, 69 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 25-[[7,15,23-tris(methoxymethoxy)-14,22-bis(16-oxopentacosa-12,14-diynoxy)-6-tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triynyl]oxy]pentacosa-11,13-diyn-10-one is sourced from PubChem (CID 132511498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).