5,13,19,27-tetratert-butyl-2,2,16,16-tetramethyl-9,23-bis[(1S)-1-phenylethyl]-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene-6,12,20,26-tetrol

C66H86N2O4 — CID 102243066

IUPAC5,13,19,27-tetratert-butyl-2,2,16,16-tetramethyl-9,23-bis[(1S)-1-phenylethyl]-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene-6,12,20,26-tetrol
SMILESC[C@@H](c1ccccc1)N1Cc2cc(cc(C(C)(C)C)c2O)C(C)(C)c2cc(c(O)c(C(C)(C)C)c2)CN([C@@H](C)c2ccccc2)Cc2cc(cc(C(C)(C)C)c2O)C(C)(C)c2cc(c(O)c(C(C)(C)C)c2)C1
InChIInChI=1S/C66H86N2O4/c1-41(43-25-21-19-22-26-43)67-37-45-29-49(33-53(57(45)69)61(3,4)5)65(15,16)51-31-47(59(71)55(35-51)63(9,10)11)39-68(42(2)44-27-23-20-24-28-44)40-48-32-52(36-56(60(48)72)64(12,13)14)66(17,18)50-30-46(38-67)58(70)54(34-50)62(6,7)8/h19-36,41-42,69-72H,37-40H2,1-18H3/t41-,42-/m0/s1
InChIKeyCOAKNUPOMOPVME-COCZKOEFSA-N
MW971.42 g/mol
LogP16.19
Rot. Bonds4

About 5,13,19,27-tetratert-butyl-2,2,16,16-tetramethyl-9,23-bis[(1S)-1-phenylethyl]-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene-6,12,20,26-tetrol

5,13,19,27-tetratert-butyl-2,2,16,16-tetramethyl-9,23-bis[(1S)-1-phenylethyl]-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene-6,12,20,26-tetrol (PubChem CID 102243066) has the molecular formula C66H86N2O4 and a molecular weight of 971.42 g/mol. Its IUPAC name is 5,13,19,27-tetratert-butyl-2,2,16,16-tetramethyl-9,23-bis[(1S)-1-phenylethyl]-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene-6,12,20,26-tetrol.

Molecular Properties

Compound Name5,13,19,27-tetratert-butyl-2,2,16,16-tetramethyl-9,23-bis[(1S)-1-phenylethyl]-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene-6,12,20,26-tetrol
PubChem CID102243066
Molecular FormulaC66H86N2O4
Molecular Weight971.42 g/mol
Exact Mass970.66
IUPAC Name5,13,19,27-tetratert-butyl-2,2,16,16-tetramethyl-9,23-bis[(1S)-1-phenylethyl]-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene-6,12,20,26-tetrol
SMILESC[C@@H](c1ccccc1)N1Cc2cc(cc(C(C)(C)C)c2O)C(C)(C)c2cc(c(O)c(C(C)(C)C)c2)CN([C@@H](C)c2ccccc2)Cc2cc(cc(C(C)(C)C)c2O)C(C)(C)c2cc(c(O)c(C(C)(C)C)c2)C1
InChIInChI=1S/C66H86N2O4/c1-41(43-25-21-19-22-26-43)67-37-45-29-49(33-53(57(45)69)61(3,4)5)65(15,16)51-31-47(59(71)55(35-51)63(9,10)11)39-68(42(2)44-27-23-20-24-28-44)40-48-32-52(36-56(60(48)72)64(12,13)14)66(17,18)50-30-46(38-67)58(70)54(34-50)62(6,7)8/h19-36,41-42,69-72H,37-40H2,1-18H3/t41-,42-/m0/s1
InChIKeyCOAKNUPOMOPVME-COCZKOEFSA-N
XLogP16.19
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.42
LogP ≤ 516.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 5,13,19,27-tetratert-butyl-2,2,16,16-tetramethyl-9,23-bis[(1S)-1-phenylethyl]-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene-6,12,20,26-tetrol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5,13,19,27-tetratert-butyl-2,2,16,16-tetramethyl-9,23-bis[(1S)-1-phenylethyl]-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene-6,12,20,26-tetrol?
The IUPAC name of 5,13,19,27-tetratert-butyl-2,2,16,16-tetramethyl-9,23-bis[(1S)-1-phenylethyl]-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene-6,12,20,26-tetrol (CID 102243066) is 5,13,19,27-tetratert-butyl-2,2,16,16-tetramethyl-9,23-bis[(1S)-1-phenylethyl]-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene-6,12,20,26-tetrol.
What is the SMILES notation for 5,13,19,27-tetratert-butyl-2,2,16,16-tetramethyl-9,23-bis[(1S)-1-phenylethyl]-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene-6,12,20,26-tetrol?
The canonical SMILES for 5,13,19,27-tetratert-butyl-2,2,16,16-tetramethyl-9,23-bis[(1S)-1-phenylethyl]-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene-6,12,20,26-tetrol is C[C@@H](c1ccccc1)N1Cc2cc(cc(C(C)(C)C)c2O)C(C)(C)c2cc(c(O)c(C(C)(C)C)c2)CN([C@@H](C)c2ccccc2)Cc2cc(cc(C(C)(C)C)c2O)C(C)(C)c2cc(c(O)c(C(C)(C)C)c2)C1.
What is the InChIKey of 5,13,19,27-tetratert-butyl-2,2,16,16-tetramethyl-9,23-bis[(1S)-1-phenylethyl]-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene-6,12,20,26-tetrol?
The InChIKey is COAKNUPOMOPVME-COCZKOEFSA-N. The full InChI is InChI=1S/C66H86N2O4/c1-41(43-25-21-19-22-26-43)67-37-45-29-49(33-53(57(45)69)61(3,4)5)65(15,16)51-31-47(59(71)55(35-51)63(9,10)11)39-68(42(2)44-27-23-20-24-28-44)40-48-32-52(36-56(60(48)72)64(12,13)14)66(17,18)50-30-46(38-67)58(70)54(34-50)62(6,7)8/h19-36,41-42,69-72H,37-40H2,1-18H3/t41-,42-/m0/s1.
What are the key properties of 5,13,19,27-tetratert-butyl-2,2,16,16-tetramethyl-9,23-bis[(1S)-1-phenylethyl]-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene-6,12,20,26-tetrol?
5,13,19,27-tetratert-butyl-2,2,16,16-tetramethyl-9,23-bis[(1S)-1-phenylethyl]-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene-6,12,20,26-tetrol has a molecular weight of 971.42 g/mol, XLogP of 16.19, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13,19,27-tetratert-butyl-2,2,16,16-tetramethyl-9,23-bis[(1S)-1-phenylethyl]-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene-6,12,20,26-tetrol is sourced from PubChem (CID 102243066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).