(4R,9R)-14,28-ditert-butyl-17,17,25,25-tetramethyl-18,21,24-trioxa-3,10-diazatetracyclo[24.3.1.112,16.04,9]hentriaconta-1(30),2,10,12(31),13,15,26,28-octaene-30,31-diol;manganese(2+);chloride

C38H56ClMnN2O5+ — CID 135446088

IUPAC(4R,9R)-14,28-ditert-butyl-17,17,25,25-tetramethyl-18,21,24-trioxa-3,10-diazatetracyclo[24.3.1.112,16.04,9]hentriaconta-1(30),2,10,12(31),13,15,26,28-octaene-30,31-diol;manganese(2+);chloride
SMILESCC(C)(C)c1cc2c(O)c(c1)C(C)(C)OCCOCCOC(C)(C)c1cc(C(C)(C)C)cc(c1O)/C=N/[C@@H]1CCCC[C@H]1/N=C\2.[Cl-].[Mn+2]
InChIInChI=1S/C38H56N2O5.ClH.Mn/c1-35(2,3)27-19-25-23-39-31-13-11-12-14-32(31)40-24-26-20-28(36(4,5)6)22-30(34(26)42)38(9,10)45-18-16-43-15-17-44-37(7,8)29(21-27)33(25)41;;/h19-24,31-32,41-42H,11-18H2,1-10H3;1H;/q;;+2/p-1/b39-23-,40-24+;;/t31-,32-;;/m1../s1
InChIKeyFXUYTOXRICCRNS-JFKVHKJWSA-M
MW711.27 g/mol
LogP5.08
Rot. Bonds

About (4R,9R)-14,28-ditert-butyl-17,17,25,25-tetramethyl-18,21,24-trioxa-3,10-diazatetracyclo[24.3.1.112,16.04,9]hentriaconta-1(30),2,10,12(31),13,15,26,28-octaene-30,31-diol;manganese(2+);chloride

(4R,9R)-14,28-ditert-butyl-17,17,25,25-tetramethyl-18,21,24-trioxa-3,10-diazatetracyclo[24.3.1.112,16.04,9]hentriaconta-1(30),2,10,12(31),13,15,26,28-octaene-30,31-diol;manganese(2+);chloride (PubChem CID 135446088) has the molecular formula C38H56ClMnN2O5+ and a molecular weight of 711.27 g/mol. Its IUPAC name is (4R,9R)-14,28-ditert-butyl-17,17,25,25-tetramethyl-18,21,24-trioxa-3,10-diazatetracyclo[24.3.1.112,16.04,9]hentriaconta-1(30),2,10,12(31),13,15,26,28-octaene-30,31-diol;manganese(2+);chloride.

Molecular Properties

Compound Name(4R,9R)-14,28-ditert-butyl-17,17,25,25-tetramethyl-18,21,24-trioxa-3,10-diazatetracyclo[24.3.1.112,16.04,9]hentriaconta-1(30),2,10,12(31),13,15,26,28-octaene-30,31-diol;manganese(2+);chloride
PubChem CID135446088
Molecular FormulaC38H56ClMnN2O5+
Molecular Weight711.27 g/mol
Exact Mass710.33
IUPAC Name(4R,9R)-14,28-ditert-butyl-17,17,25,25-tetramethyl-18,21,24-trioxa-3,10-diazatetracyclo[24.3.1.112,16.04,9]hentriaconta-1(30),2,10,12(31),13,15,26,28-octaene-30,31-diol;manganese(2+);chloride
SMILESCC(C)(C)c1cc2c(O)c(c1)C(C)(C)OCCOCCOC(C)(C)c1cc(C(C)(C)C)cc(c1O)/C=N/[C@@H]1CCCC[C@H]1/N=C\2.[Cl-].[Mn+2]
InChIInChI=1S/C38H56N2O5.ClH.Mn/c1-35(2,3)27-19-25-23-39-31-13-11-12-14-32(31)40-24-26-20-28(36(4,5)6)22-30(34(26)42)38(9,10)45-18-16-43-15-17-44-37(7,8)29(21-27)33(25)41;;/h19-24,31-32,41-42H,11-18H2,1-10H3;1H;/q;;+2/p-1/b39-23-,40-24+;;/t31-,32-;;/m1../s1
InChIKeyFXUYTOXRICCRNS-JFKVHKJWSA-M
XLogP5.08
TPSA92.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.27
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R,9R)-14,28-ditert-butyl-17,17,25,25-tetramethyl-18,21,24-trioxa-3,10-diazatetracyclo[24.3.1.112,16.04,9]hentriaconta-1(30),2,10,12(31),13,15,26,28-octaene-30,31-diol;manganese(2+);chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,9R)-14,28-ditert-butyl-17,17,25,25-tetramethyl-18,21,24-trioxa-3,10-diazatetracyclo[24.3.1.112,16.04,9]hentriaconta-1(30),2,10,12(31),13,15,26,28-octaene-30,31-diol;manganese(2+);chloride?
The IUPAC name of (4R,9R)-14,28-ditert-butyl-17,17,25,25-tetramethyl-18,21,24-trioxa-3,10-diazatetracyclo[24.3.1.112,16.04,9]hentriaconta-1(30),2,10,12(31),13,15,26,28-octaene-30,31-diol;manganese(2+);chloride (CID 135446088) is (4R,9R)-14,28-ditert-butyl-17,17,25,25-tetramethyl-18,21,24-trioxa-3,10-diazatetracyclo[24.3.1.112,16.04,9]hentriaconta-1(30),2,10,12(31),13,15,26,28-octaene-30,31-diol;manganese(2+);chloride.
What is the SMILES notation for (4R,9R)-14,28-ditert-butyl-17,17,25,25-tetramethyl-18,21,24-trioxa-3,10-diazatetracyclo[24.3.1.112,16.04,9]hentriaconta-1(30),2,10,12(31),13,15,26,28-octaene-30,31-diol;manganese(2+);chloride?
The canonical SMILES for (4R,9R)-14,28-ditert-butyl-17,17,25,25-tetramethyl-18,21,24-trioxa-3,10-diazatetracyclo[24.3.1.112,16.04,9]hentriaconta-1(30),2,10,12(31),13,15,26,28-octaene-30,31-diol;manganese(2+);chloride is CC(C)(C)c1cc2c(O)c(c1)C(C)(C)OCCOCCOC(C)(C)c1cc(C(C)(C)C)cc(c1O)/C=N/[C@@H]1CCCC[C@H]1/N=C\2.[Cl-].[Mn+2].
What is the InChIKey of (4R,9R)-14,28-ditert-butyl-17,17,25,25-tetramethyl-18,21,24-trioxa-3,10-diazatetracyclo[24.3.1.112,16.04,9]hentriaconta-1(30),2,10,12(31),13,15,26,28-octaene-30,31-diol;manganese(2+);chloride?
The InChIKey is FXUYTOXRICCRNS-JFKVHKJWSA-M. The full InChI is InChI=1S/C38H56N2O5.ClH.Mn/c1-35(2,3)27-19-25-23-39-31-13-11-12-14-32(31)40-24-26-20-28(36(4,5)6)22-30(34(26)42)38(9,10)45-18-16-43-15-17-44-37(7,8)29(21-27)33(25)41;;/h19-24,31-32,41-42H,11-18H2,1-10H3;1H;/q;;+2/p-1/b39-23-,40-24+;;/t31-,32-;;/m1../s1.
What are the key properties of (4R,9R)-14,28-ditert-butyl-17,17,25,25-tetramethyl-18,21,24-trioxa-3,10-diazatetracyclo[24.3.1.112,16.04,9]hentriaconta-1(30),2,10,12(31),13,15,26,28-octaene-30,31-diol;manganese(2+);chloride?
(4R,9R)-14,28-ditert-butyl-17,17,25,25-tetramethyl-18,21,24-trioxa-3,10-diazatetracyclo[24.3.1.112,16.04,9]hentriaconta-1(30),2,10,12(31),13,15,26,28-octaene-30,31-diol;manganese(2+);chloride has a molecular weight of 711.27 g/mol, XLogP of 5.08, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9R)-14,28-ditert-butyl-17,17,25,25-tetramethyl-18,21,24-trioxa-3,10-diazatetracyclo[24.3.1.112,16.04,9]hentriaconta-1(30),2,10,12(31),13,15,26,28-octaene-30,31-diol;manganese(2+);chloride is sourced from PubChem (CID 135446088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).