[2,6,9,13,21,30,38,42,45,49,50,52,56,65-tetradecamethyl-61-(piperazin-1-ylmethyl)-24,27,59,62-tetraoxatetracyclo[67.2.1.114,17.134,37]tetraheptacontan-25-yl]methanol

C90H174N2O5 — CID 176917788

IUPAC[2,6,9,13,21,30,38,42,45,49,50,52,56,65-tetradecamethyl-61-(piperazin-1-ylmethyl)-24,27,59,62-tetraoxatetracyclo[67.2.1.114,17.134,37]tetraheptacontan-25-yl]methanol
SMILESCC1CCCC2CCC(C2)C(C)CCCC(C)CCC(C)CCCC(C)C(C)CC(C)CCCC(C)CCOCC(CN2CCNCC2)OCCC(C)CCCC2CCC(C2)C(C)CCCC(C)CCC(C)CCCC(C)C2CCC(CCCC(C)CCOC(CO)COCC1)C2
InChIInChI=1S/C90H174N2O5/c1-69-24-16-32-78(10)82(14)61-77(9)31-15-23-73(5)49-57-94-67-89(65-92-55-53-91-54-56-92)96-59-51-75(7)29-21-37-84-44-47-87(63-84)80(12)34-18-26-71(3)41-42-72(4)27-19-35-81(13)88-48-45-85(64-88)38-22-30-76(8)52-60-97-90(66-93)68-95-58-50-74(6)28-20-36-83-43-46-86(62-83)79(11)33-17-25-70(2)40-39-69/h69-91,93H,15-68H2,1-14H3
InChIKeyBYMQETKOZONXPY-UHFFFAOYSA-N
MW1364.39 g/mol
LogP24.73
Rot. Bonds3

About [2,6,9,13,21,30,38,42,45,49,50,52,56,65-tetradecamethyl-61-(piperazin-1-ylmethyl)-24,27,59,62-tetraoxatetracyclo[67.2.1.114,17.134,37]tetraheptacontan-25-yl]methanol

[2,6,9,13,21,30,38,42,45,49,50,52,56,65-tetradecamethyl-61-(piperazin-1-ylmethyl)-24,27,59,62-tetraoxatetracyclo[67.2.1.114,17.134,37]tetraheptacontan-25-yl]methanol (PubChem CID 176917788) has the molecular formula C90H174N2O5 and a molecular weight of 1364.39 g/mol. Its IUPAC name is [2,6,9,13,21,30,38,42,45,49,50,52,56,65-tetradecamethyl-61-(piperazin-1-ylmethyl)-24,27,59,62-tetraoxatetracyclo[67.2.1.114,17.134,37]tetraheptacontan-25-yl]methanol.

Molecular Properties

Compound Name[2,6,9,13,21,30,38,42,45,49,50,52,56,65-tetradecamethyl-61-(piperazin-1-ylmethyl)-24,27,59,62-tetraoxatetracyclo[67.2.1.114,17.134,37]tetraheptacontan-25-yl]methanol
PubChem CID176917788
Molecular FormulaC90H174N2O5
Molecular Weight1364.39 g/mol
Exact Mass1363.34
IUPAC Name[2,6,9,13,21,30,38,42,45,49,50,52,56,65-tetradecamethyl-61-(piperazin-1-ylmethyl)-24,27,59,62-tetraoxatetracyclo[67.2.1.114,17.134,37]tetraheptacontan-25-yl]methanol
SMILESCC1CCCC2CCC(C2)C(C)CCCC(C)CCC(C)CCCC(C)C(C)CC(C)CCCC(C)CCOCC(CN2CCNCC2)OCCC(C)CCCC2CCC(C2)C(C)CCCC(C)CCC(C)CCCC(C)C2CCC(CCCC(C)CCOC(CO)COCC1)C2
InChIInChI=1S/C90H174N2O5/c1-69-24-16-32-78(10)82(14)61-77(9)31-15-23-73(5)49-57-94-67-89(65-92-55-53-91-54-56-92)96-59-51-75(7)29-21-37-84-44-47-87(63-84)80(12)34-18-26-71(3)41-42-72(4)27-19-35-81(13)88-48-45-85(64-88)38-22-30-76(8)52-60-97-90(66-93)68-95-58-50-74(6)28-20-36-83-43-46-86(62-83)79(11)33-17-25-70(2)40-39-69/h69-91,93H,15-68H2,1-14H3
InChIKeyBYMQETKOZONXPY-UHFFFAOYSA-N
XLogP24.73
TPSA72.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001364.39
LogP ≤ 524.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2,6,9,13,21,30,38,42,45,49,50,52,56,65-tetradecamethyl-61-(piperazin-1-ylmethyl)-24,27,59,62-tetraoxatetracyclo[67.2.1.114,17.134,37]tetraheptacontan-25-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2,6,9,13,21,30,38,42,45,49,50,52,56,65-tetradecamethyl-61-(piperazin-1-ylmethyl)-24,27,59,62-tetraoxatetracyclo[67.2.1.114,17.134,37]tetraheptacontan-25-yl]methanol?
The IUPAC name of [2,6,9,13,21,30,38,42,45,49,50,52,56,65-tetradecamethyl-61-(piperazin-1-ylmethyl)-24,27,59,62-tetraoxatetracyclo[67.2.1.114,17.134,37]tetraheptacontan-25-yl]methanol (CID 176917788) is [2,6,9,13,21,30,38,42,45,49,50,52,56,65-tetradecamethyl-61-(piperazin-1-ylmethyl)-24,27,59,62-tetraoxatetracyclo[67.2.1.114,17.134,37]tetraheptacontan-25-yl]methanol.
What is the SMILES notation for [2,6,9,13,21,30,38,42,45,49,50,52,56,65-tetradecamethyl-61-(piperazin-1-ylmethyl)-24,27,59,62-tetraoxatetracyclo[67.2.1.114,17.134,37]tetraheptacontan-25-yl]methanol?
The canonical SMILES for [2,6,9,13,21,30,38,42,45,49,50,52,56,65-tetradecamethyl-61-(piperazin-1-ylmethyl)-24,27,59,62-tetraoxatetracyclo[67.2.1.114,17.134,37]tetraheptacontan-25-yl]methanol is CC1CCCC2CCC(C2)C(C)CCCC(C)CCC(C)CCCC(C)C(C)CC(C)CCCC(C)CCOCC(CN2CCNCC2)OCCC(C)CCCC2CCC(C2)C(C)CCCC(C)CCC(C)CCCC(C)C2CCC(CCCC(C)CCOC(CO)COCC1)C2.
What is the InChIKey of [2,6,9,13,21,30,38,42,45,49,50,52,56,65-tetradecamethyl-61-(piperazin-1-ylmethyl)-24,27,59,62-tetraoxatetracyclo[67.2.1.114,17.134,37]tetraheptacontan-25-yl]methanol?
The InChIKey is BYMQETKOZONXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H174N2O5/c1-69-24-16-32-78(10)82(14)61-77(9)31-15-23-73(5)49-57-94-67-89(65-92-55-53-91-54-56-92)96-59-51-75(7)29-21-37-84-44-47-87(63-84)80(12)34-18-26-71(3)41-42-72(4)27-19-35-81(13)88-48-45-85(64-88)38-22-30-76(8)52-60-97-90(66-93)68-95-58-50-74(6)28-20-36-83-43-46-86(62-83)79(11)33-17-25-70(2)40-39-69/h69-91,93H,15-68H2,1-14H3.
What are the key properties of [2,6,9,13,21,30,38,42,45,49,50,52,56,65-tetradecamethyl-61-(piperazin-1-ylmethyl)-24,27,59,62-tetraoxatetracyclo[67.2.1.114,17.134,37]tetraheptacontan-25-yl]methanol?
[2,6,9,13,21,30,38,42,45,49,50,52,56,65-tetradecamethyl-61-(piperazin-1-ylmethyl)-24,27,59,62-tetraoxatetracyclo[67.2.1.114,17.134,37]tetraheptacontan-25-yl]methanol has a molecular weight of 1364.39 g/mol, XLogP of 24.73, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6,9,13,21,30,38,42,45,49,50,52,56,65-tetradecamethyl-61-(piperazin-1-ylmethyl)-24,27,59,62-tetraoxatetracyclo[67.2.1.114,17.134,37]tetraheptacontan-25-yl]methanol is sourced from PubChem (CID 176917788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).