(1R,2R,5S,6S,17R,18R,21S,22S)-1,6,17,22-tetrachloro-33,33,34,34-tetramethoxy-11,12,27,28-tetramethyl-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9(14),10,12,15,23,25(30),26,28,31-decaene

C38H40Cl4N4O4 — CID 101374188

IUPAC(1R,2R,5S,6S,17R,18R,21S,22S)-1,6,17,22-tetrachloro-33,33,34,34-tetramethoxy-11,12,27,28-tetramethyl-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9(14),10,12,15,23,25(30),26,28,31-decaene
SMILESCOC1(OC)[C@@]2(Cl)c3nc4cc(C)c(C)cc4nc3[C@]1(Cl)[C@@H]1CC[C@H]3[C@@H](CC[C@@H]12)[C@@]1(Cl)c2nc4cc(C)c(C)cc4nc2[C@]3(Cl)C1(OC)OC
InChIInChI=1S/C38H40Cl4N4O4/c1-17-13-25-26(14-18(17)2)44-30-29(43-25)33(39)21-9-10-23-24(12-11-22(21)34(30,40)37(33,47-5)48-6)36(42)32-31(35(23,41)38(36,49-7)50-8)45-27-15-19(3)20(4)16-28(27)46-32/h13-16,21-24H,9-12H2,1-8H3/t21-,22+,23+,24-,33-,34+,35+,36-
InChIKeyWXTRZGLTDSTOMX-FCODNRGNSA-N
MW758.57 g/mol
LogP8.31
Rot. Bonds4

About (1R,2R,5S,6S,17R,18R,21S,22S)-1,6,17,22-tetrachloro-33,33,34,34-tetramethoxy-11,12,27,28-tetramethyl-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9(14),10,12,15,23,25(30),26,28,31-decaene

(1R,2R,5S,6S,17R,18R,21S,22S)-1,6,17,22-tetrachloro-33,33,34,34-tetramethoxy-11,12,27,28-tetramethyl-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9(14),10,12,15,23,25(30),26,28,31-decaene (PubChem CID 101374188) has the molecular formula C38H40Cl4N4O4 and a molecular weight of 758.57 g/mol. Its IUPAC name is (1R,2R,5S,6S,17R,18R,21S,22S)-1,6,17,22-tetrachloro-33,33,34,34-tetramethoxy-11,12,27,28-tetramethyl-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9(14),10,12,15,23,25(30),26,28,31-decaene.

Molecular Properties

Compound Name(1R,2R,5S,6S,17R,18R,21S,22S)-1,6,17,22-tetrachloro-33,33,34,34-tetramethoxy-11,12,27,28-tetramethyl-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9(14),10,12,15,23,25(30),26,28,31-decaene
PubChem CID101374188
Molecular FormulaC38H40Cl4N4O4
Molecular Weight758.57 g/mol
Exact Mass756.18
IUPAC Name(1R,2R,5S,6S,17R,18R,21S,22S)-1,6,17,22-tetrachloro-33,33,34,34-tetramethoxy-11,12,27,28-tetramethyl-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9(14),10,12,15,23,25(30),26,28,31-decaene
SMILESCOC1(OC)[C@@]2(Cl)c3nc4cc(C)c(C)cc4nc3[C@]1(Cl)[C@@H]1CC[C@H]3[C@@H](CC[C@@H]12)[C@@]1(Cl)c2nc4cc(C)c(C)cc4nc2[C@]3(Cl)C1(OC)OC
InChIInChI=1S/C38H40Cl4N4O4/c1-17-13-25-26(14-18(17)2)44-30-29(43-25)33(39)21-9-10-23-24(12-11-22(21)34(30,40)37(33,47-5)48-6)36(42)32-31(35(23,41)38(36,49-7)50-8)45-27-15-19(3)20(4)16-28(27)46-32/h13-16,21-24H,9-12H2,1-8H3/t21-,22+,23+,24-,33-,34+,35+,36-
InChIKeyWXTRZGLTDSTOMX-FCODNRGNSA-N
XLogP8.31
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.57
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,2R,5S,6S,17R,18R,21S,22S)-1,6,17,22-tetrachloro-33,33,34,34-tetramethoxy-11,12,27,28-tetramethyl-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9(14),10,12,15,23,25(30),26,28,31-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6S,17R,18R,21S,22S)-1,6,17,22-tetrachloro-33,33,34,34-tetramethoxy-11,12,27,28-tetramethyl-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9(14),10,12,15,23,25(30),26,28,31-decaene?
The IUPAC name of (1R,2R,5S,6S,17R,18R,21S,22S)-1,6,17,22-tetrachloro-33,33,34,34-tetramethoxy-11,12,27,28-tetramethyl-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9(14),10,12,15,23,25(30),26,28,31-decaene (CID 101374188) is (1R,2R,5S,6S,17R,18R,21S,22S)-1,6,17,22-tetrachloro-33,33,34,34-tetramethoxy-11,12,27,28-tetramethyl-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9(14),10,12,15,23,25(30),26,28,31-decaene.
What is the SMILES notation for (1R,2R,5S,6S,17R,18R,21S,22S)-1,6,17,22-tetrachloro-33,33,34,34-tetramethoxy-11,12,27,28-tetramethyl-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9(14),10,12,15,23,25(30),26,28,31-decaene?
The canonical SMILES for (1R,2R,5S,6S,17R,18R,21S,22S)-1,6,17,22-tetrachloro-33,33,34,34-tetramethoxy-11,12,27,28-tetramethyl-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9(14),10,12,15,23,25(30),26,28,31-decaene is COC1(OC)[C@@]2(Cl)c3nc4cc(C)c(C)cc4nc3[C@]1(Cl)[C@@H]1CC[C@H]3[C@@H](CC[C@@H]12)[C@@]1(Cl)c2nc4cc(C)c(C)cc4nc2[C@]3(Cl)C1(OC)OC.
What is the InChIKey of (1R,2R,5S,6S,17R,18R,21S,22S)-1,6,17,22-tetrachloro-33,33,34,34-tetramethoxy-11,12,27,28-tetramethyl-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9(14),10,12,15,23,25(30),26,28,31-decaene?
The InChIKey is WXTRZGLTDSTOMX-FCODNRGNSA-N. The full InChI is InChI=1S/C38H40Cl4N4O4/c1-17-13-25-26(14-18(17)2)44-30-29(43-25)33(39)21-9-10-23-24(12-11-22(21)34(30,40)37(33,47-5)48-6)36(42)32-31(35(23,41)38(36,49-7)50-8)45-27-15-19(3)20(4)16-28(27)46-32/h13-16,21-24H,9-12H2,1-8H3/t21-,22+,23+,24-,33-,34+,35+,36-.
What are the key properties of (1R,2R,5S,6S,17R,18R,21S,22S)-1,6,17,22-tetrachloro-33,33,34,34-tetramethoxy-11,12,27,28-tetramethyl-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9(14),10,12,15,23,25(30),26,28,31-decaene?
(1R,2R,5S,6S,17R,18R,21S,22S)-1,6,17,22-tetrachloro-33,33,34,34-tetramethoxy-11,12,27,28-tetramethyl-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9(14),10,12,15,23,25(30),26,28,31-decaene has a molecular weight of 758.57 g/mol, XLogP of 8.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6S,17R,18R,21S,22S)-1,6,17,22-tetrachloro-33,33,34,34-tetramethoxy-11,12,27,28-tetramethyl-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9(14),10,12,15,23,25(30),26,28,31-decaene is sourced from PubChem (CID 101374188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).