1-[18,39-di(dodecanoyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaen-12-yl]dodecan-1-one

C69H111N5O6 — CID 101051038

IUPAC1-[18,39-di(dodecanoyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaen-12-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)N1CCN2CCN(C(=O)CCCCCCCCCCC)Cc3ccccc3OCCN(CCOc3ccccc3C1)CCOc1ccccc1CN(C(=O)CCCCCCCCCCC)CC2
InChIInChI=1S/C69H111N5O6/c1-4-7-10-13-16-19-22-25-28-43-67(75)72-49-46-70-47-50-73(68(76)44-29-26-23-20-17-14-11-8-5-2)59-62-38-32-35-41-65(62)79-56-53-71(52-55-78-64-40-34-31-37-61(64)58-72)54-57-80-66-42-36-33-39-63(66)60-74(51-48-70)69(77)45-30-27-24-21-18-15-12-9-6-3/h31-42H,4-30,43-60H2,1-3H3
InChIKeyQMILNTAONQRCIT-UHFFFAOYSA-N
MW1106.68 g/mol
LogP15.60
Rot. Bonds30

About 1-[18,39-di(dodecanoyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaen-12-yl]dodecan-1-one

1-[18,39-di(dodecanoyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaen-12-yl]dodecan-1-one (PubChem CID 101051038) has the molecular formula C69H111N5O6 and a molecular weight of 1106.68 g/mol. Its IUPAC name is 1-[18,39-di(dodecanoyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaen-12-yl]dodecan-1-one.

Molecular Properties

Compound Name1-[18,39-di(dodecanoyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaen-12-yl]dodecan-1-one
PubChem CID101051038
Molecular FormulaC69H111N5O6
Molecular Weight1106.68 g/mol
Exact Mass1105.85
IUPAC Name1-[18,39-di(dodecanoyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaen-12-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)N1CCN2CCN(C(=O)CCCCCCCCCCC)Cc3ccccc3OCCN(CCOc3ccccc3C1)CCOc1ccccc1CN(C(=O)CCCCCCCCCCC)CC2
InChIInChI=1S/C69H111N5O6/c1-4-7-10-13-16-19-22-25-28-43-67(75)72-49-46-70-47-50-73(68(76)44-29-26-23-20-17-14-11-8-5-2)59-62-38-32-35-41-65(62)79-56-53-71(52-55-78-64-40-34-31-37-61(64)58-72)54-57-80-66-42-36-33-39-63(66)60-74(51-48-70)69(77)45-30-27-24-21-18-15-12-9-6-3/h31-42H,4-30,43-60H2,1-3H3
InChIKeyQMILNTAONQRCIT-UHFFFAOYSA-N
XLogP15.60
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.68
LogP ≤ 515.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[18,39-di(dodecanoyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaen-12-yl]dodecan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[18,39-di(dodecanoyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaen-12-yl]dodecan-1-one?
The IUPAC name of 1-[18,39-di(dodecanoyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaen-12-yl]dodecan-1-one (CID 101051038) is 1-[18,39-di(dodecanoyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaen-12-yl]dodecan-1-one.
What is the SMILES notation for 1-[18,39-di(dodecanoyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaen-12-yl]dodecan-1-one?
The canonical SMILES for 1-[18,39-di(dodecanoyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaen-12-yl]dodecan-1-one is CCCCCCCCCCCC(=O)N1CCN2CCN(C(=O)CCCCCCCCCCC)Cc3ccccc3OCCN(CCOc3ccccc3C1)CCOc1ccccc1CN(C(=O)CCCCCCCCCCC)CC2.
What is the InChIKey of 1-[18,39-di(dodecanoyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaen-12-yl]dodecan-1-one?
The InChIKey is QMILNTAONQRCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H111N5O6/c1-4-7-10-13-16-19-22-25-28-43-67(75)72-49-46-70-47-50-73(68(76)44-29-26-23-20-17-14-11-8-5-2)59-62-38-32-35-41-65(62)79-56-53-71(52-55-78-64-40-34-31-37-61(64)58-72)54-57-80-66-42-36-33-39-63(66)60-74(51-48-70)69(77)45-30-27-24-21-18-15-12-9-6-3/h31-42H,4-30,43-60H2,1-3H3.
What are the key properties of 1-[18,39-di(dodecanoyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaen-12-yl]dodecan-1-one?
1-[18,39-di(dodecanoyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaen-12-yl]dodecan-1-one has a molecular weight of 1106.68 g/mol, XLogP of 15.60, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[18,39-di(dodecanoyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaen-12-yl]dodecan-1-one is sourced from PubChem (CID 101051038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).