(1S,2S,5R,6R,17S,18S,21R,22R)-1,6,11,12,17,22,27,28-octachloro-33,33,34,34-tetramethoxy-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9,11,13,15,23,25,27,29,31-decaene

C34H28Cl8N4O4 — CID 101374193

IUPAC(1S,2S,5R,6R,17S,18S,21R,22R)-1,6,11,12,17,22,27,28-octachloro-33,33,34,34-tetramethoxy-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9,11,13,15,23,25,27,29,31-decaene
SMILESCOC1(OC)[C@@]2(Cl)c3nc4cc(Cl)c(Cl)cc4nc3[C@]1(Cl)[C@@H]1CC[C@H]3[C@@H](CC[C@@H]12)[C@@]1(Cl)c2nc4cc(Cl)c(Cl)cc4nc2[C@]3(Cl)C1(OC)OC
InChIInChI=1S/C34H28Cl8N4O4/c1-47-33(48-2)29(39)13-5-7-15-16(8-6-14(13)30(33,40)26-25(29)43-21-9-17(35)18(36)10-22(21)44-26)32(42)28-27(31(15,41)34(32,49-3)50-4)45-23-11-19(37)20(38)12-24(23)46-28/h9-16H,5-8H2,1-4H3/t13-,14+,15+,16-,29-,30+,31+,32-
InChIKeyUGGAOFYLZCUODS-MRXUVELQSA-N
MW840.25 g/mol
LogP9.69
Rot. Bonds4

About (1S,2S,5R,6R,17S,18S,21R,22R)-1,6,11,12,17,22,27,28-octachloro-33,33,34,34-tetramethoxy-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9,11,13,15,23,25,27,29,31-decaene

(1S,2S,5R,6R,17S,18S,21R,22R)-1,6,11,12,17,22,27,28-octachloro-33,33,34,34-tetramethoxy-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9,11,13,15,23,25,27,29,31-decaene (PubChem CID 101374193) has the molecular formula C34H28Cl8N4O4 and a molecular weight of 840.25 g/mol. Its IUPAC name is (1S,2S,5R,6R,17S,18S,21R,22R)-1,6,11,12,17,22,27,28-octachloro-33,33,34,34-tetramethoxy-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9,11,13,15,23,25,27,29,31-decaene.

Molecular Properties

Compound Name(1S,2S,5R,6R,17S,18S,21R,22R)-1,6,11,12,17,22,27,28-octachloro-33,33,34,34-tetramethoxy-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9,11,13,15,23,25,27,29,31-decaene
PubChem CID101374193
Molecular FormulaC34H28Cl8N4O4
Molecular Weight840.25 g/mol
Exact Mass835.96
IUPAC Name(1S,2S,5R,6R,17S,18S,21R,22R)-1,6,11,12,17,22,27,28-octachloro-33,33,34,34-tetramethoxy-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9,11,13,15,23,25,27,29,31-decaene
SMILESCOC1(OC)[C@@]2(Cl)c3nc4cc(Cl)c(Cl)cc4nc3[C@]1(Cl)[C@@H]1CC[C@H]3[C@@H](CC[C@@H]12)[C@@]1(Cl)c2nc4cc(Cl)c(Cl)cc4nc2[C@]3(Cl)C1(OC)OC
InChIInChI=1S/C34H28Cl8N4O4/c1-47-33(48-2)29(39)13-5-7-15-16(8-6-14(13)30(33,40)26-25(29)43-21-9-17(35)18(36)10-22(21)44-26)32(42)28-27(31(15,41)34(32,49-3)50-4)45-23-11-19(37)20(38)12-24(23)46-28/h9-16H,5-8H2,1-4H3/t13-,14+,15+,16-,29-,30+,31+,32-
InChIKeyUGGAOFYLZCUODS-MRXUVELQSA-N
XLogP9.69
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.25
LogP ≤ 59.69
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 (1S,2S,5R,6R,17S,18S,21R,22R)-1,6,11,12,17,22,27,28-octachloro-33,33,34,34-tetramethoxy-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9,11,13,15,23,25,27,29,31-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R,17S,18S,21R,22R)-1,6,11,12,17,22,27,28-octachloro-33,33,34,34-tetramethoxy-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9,11,13,15,23,25,27,29,31-decaene?
The IUPAC name of (1S,2S,5R,6R,17S,18S,21R,22R)-1,6,11,12,17,22,27,28-octachloro-33,33,34,34-tetramethoxy-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9,11,13,15,23,25,27,29,31-decaene (CID 101374193) is (1S,2S,5R,6R,17S,18S,21R,22R)-1,6,11,12,17,22,27,28-octachloro-33,33,34,34-tetramethoxy-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9,11,13,15,23,25,27,29,31-decaene.
What is the SMILES notation for (1S,2S,5R,6R,17S,18S,21R,22R)-1,6,11,12,17,22,27,28-octachloro-33,33,34,34-tetramethoxy-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9,11,13,15,23,25,27,29,31-decaene?
The canonical SMILES for (1S,2S,5R,6R,17S,18S,21R,22R)-1,6,11,12,17,22,27,28-octachloro-33,33,34,34-tetramethoxy-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9,11,13,15,23,25,27,29,31-decaene is COC1(OC)[C@@]2(Cl)c3nc4cc(Cl)c(Cl)cc4nc3[C@]1(Cl)[C@@H]1CC[C@H]3[C@@H](CC[C@@H]12)[C@@]1(Cl)c2nc4cc(Cl)c(Cl)cc4nc2[C@]3(Cl)C1(OC)OC.
What is the InChIKey of (1S,2S,5R,6R,17S,18S,21R,22R)-1,6,11,12,17,22,27,28-octachloro-33,33,34,34-tetramethoxy-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9,11,13,15,23,25,27,29,31-decaene?
The InChIKey is UGGAOFYLZCUODS-MRXUVELQSA-N. The full InChI is InChI=1S/C34H28Cl8N4O4/c1-47-33(48-2)29(39)13-5-7-15-16(8-6-14(13)30(33,40)26-25(29)43-21-9-17(35)18(36)10-22(21)44-26)32(42)28-27(31(15,41)34(32,49-3)50-4)45-23-11-19(37)20(38)12-24(23)46-28/h9-16H,5-8H2,1-4H3/t13-,14+,15+,16-,29-,30+,31+,32-.
What are the key properties of (1S,2S,5R,6R,17S,18S,21R,22R)-1,6,11,12,17,22,27,28-octachloro-33,33,34,34-tetramethoxy-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9,11,13,15,23,25,27,29,31-decaene?
(1S,2S,5R,6R,17S,18S,21R,22R)-1,6,11,12,17,22,27,28-octachloro-33,33,34,34-tetramethoxy-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9,11,13,15,23,25,27,29,31-decaene has a molecular weight of 840.25 g/mol, XLogP of 9.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R,17S,18S,21R,22R)-1,6,11,12,17,22,27,28-octachloro-33,33,34,34-tetramethoxy-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9,11,13,15,23,25,27,29,31-decaene is sourced from PubChem (CID 101374193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).