tetraethyl 33,34,35,36-tetraoctadecoxy-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaene-7,15,23,31-tetracarboxylate

C116H192O16 — CID 11499194

IUPACtetraethyl 33,34,35,36-tetraoctadecoxy-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaene-7,15,23,31-tetracarboxylate
SMILESCCCCCCCCCCCCCCCCCCOc1c2cc(C(=O)OCC)cc1COCc1cc(C(=O)OCC)cc(c1OCCCCCCCCCCCCCCCCCC)COCc1cc(C(=O)OCC)cc(c1OCCCCCCCCCCCCCCCCCC)COCc1cc(C(=O)OCC)cc(c1OCCCCCCCCCCCCCCCCCC)COC2
InChIInChI=1S/C116H192O16/c1-9-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-129-109-101-81-97(113(117)125-13-5)82-102(109)90-122-92-104-84-99(115(119)127-15-7)86-106(111(104)131-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-11-3)94-124-96-108-88-100(116(120)128-16-8)87-107(112(108)132-80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-12-4)95-123-93-105-85-98(114(118)126-14-6)83-103(91-121-89-101)110(105)130-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-10-2/h81-88H,9-80,89-96H2,1-8H3
InChIKeyNBEXVAKVGFEKLW-UHFFFAOYSA-N
MW1842.80 g/mol
LogP34.14
Rot. Bonds80

About tetraethyl 33,34,35,36-tetraoctadecoxy-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaene-7,15,23,31-tetracarboxylate

tetraethyl 33,34,35,36-tetraoctadecoxy-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaene-7,15,23,31-tetracarboxylate (PubChem CID 11499194) has the molecular formula C116H192O16 and a molecular weight of 1842.80 g/mol. Its IUPAC name is tetraethyl 33,34,35,36-tetraoctadecoxy-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaene-7,15,23,31-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 33,34,35,36-tetraoctadecoxy-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaene-7,15,23,31-tetracarboxylate
PubChem CID11499194
Molecular FormulaC116H192O16
Molecular Weight1842.80 g/mol
Exact Mass1841.42
IUPAC Nametetraethyl 33,34,35,36-tetraoctadecoxy-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaene-7,15,23,31-tetracarboxylate
SMILESCCCCCCCCCCCCCCCCCCOc1c2cc(C(=O)OCC)cc1COCc1cc(C(=O)OCC)cc(c1OCCCCCCCCCCCCCCCCCC)COCc1cc(C(=O)OCC)cc(c1OCCCCCCCCCCCCCCCCCC)COCc1cc(C(=O)OCC)cc(c1OCCCCCCCCCCCCCCCCCC)COC2
InChIInChI=1S/C116H192O16/c1-9-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-129-109-101-81-97(113(117)125-13-5)82-102(109)90-122-92-104-84-99(115(119)127-15-7)86-106(111(104)131-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-11-3)94-124-96-108-88-100(116(120)128-16-8)87-107(112(108)132-80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-12-4)95-123-93-105-85-98(114(118)126-14-6)83-103(91-121-89-101)110(105)130-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-10-2/h81-88H,9-80,89-96H2,1-8H3
InChIKeyNBEXVAKVGFEKLW-UHFFFAOYSA-N
XLogP34.14
TPSA179.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds80
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001842.80
LogP ≤ 534.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tetraethyl 33,34,35,36-tetraoctadecoxy-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaene-7,15,23,31-tetracarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tetraethyl 33,34,35,36-tetraoctadecoxy-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaene-7,15,23,31-tetracarboxylate?
The IUPAC name of tetraethyl 33,34,35,36-tetraoctadecoxy-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaene-7,15,23,31-tetracarboxylate (CID 11499194) is tetraethyl 33,34,35,36-tetraoctadecoxy-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaene-7,15,23,31-tetracarboxylate.
What is the SMILES notation for tetraethyl 33,34,35,36-tetraoctadecoxy-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaene-7,15,23,31-tetracarboxylate?
The canonical SMILES for tetraethyl 33,34,35,36-tetraoctadecoxy-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaene-7,15,23,31-tetracarboxylate is CCCCCCCCCCCCCCCCCCOc1c2cc(C(=O)OCC)cc1COCc1cc(C(=O)OCC)cc(c1OCCCCCCCCCCCCCCCCCC)COCc1cc(C(=O)OCC)cc(c1OCCCCCCCCCCCCCCCCCC)COCc1cc(C(=O)OCC)cc(c1OCCCCCCCCCCCCCCCCCC)COC2.
What is the InChIKey of tetraethyl 33,34,35,36-tetraoctadecoxy-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaene-7,15,23,31-tetracarboxylate?
The InChIKey is NBEXVAKVGFEKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H192O16/c1-9-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-129-109-101-81-97(113(117)125-13-5)82-102(109)90-122-92-104-84-99(115(119)127-15-7)86-106(111(104)131-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-11-3)94-124-96-108-88-100(116(120)128-16-8)87-107(112(108)132-80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-12-4)95-123-93-105-85-98(114(118)126-14-6)83-103(91-121-89-101)110(105)130-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-10-2/h81-88H,9-80,89-96H2,1-8H3.
What are the key properties of tetraethyl 33,34,35,36-tetraoctadecoxy-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaene-7,15,23,31-tetracarboxylate?
tetraethyl 33,34,35,36-tetraoctadecoxy-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaene-7,15,23,31-tetracarboxylate has a molecular weight of 1842.80 g/mol, XLogP of 34.14, 80 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 33,34,35,36-tetraoctadecoxy-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaene-7,15,23,31-tetracarboxylate is sourced from PubChem (CID 11499194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).