(1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione

C72H82N12O6 — CID 167568420

IUPAC(1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione
SMILESCC1C(c2ccccc2)CC2NC(=O)c3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)/C=C/CN(C)CCCCCN1C2=O.CC1C(c2ccccc2)CC2NC(=O)c3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)CCCN(C)CCCCCN1C2=O
InChIInChI=1S/C36H42N6O3.C36H40N6O3/c2*1-23-28(25-11-5-3-6-12-25)18-30-34(44)42(23)15-8-4-7-13-41(2)14-9-10-24-16-29-32(38-21-24)40-35(45)36(29)19-26-17-27(33(43)39-30)22-37-31(26)20-36/h3,5-6,11-12,16-17,21-23,28,30H,4,7-10,13-15,18-20H2,1-2H3,(H,39,43)(H,38,40,45);3,5-6,9-12,16-17,21-23,28,30H,4,7-8,13-15,18-20H2,1-2H3,(H,39,43)(H,38,40,45)/b;10-9+/t2*23?,28?,30?,36-/m00/s1
InChIKeyFOUCUJSULGXTOF-BHQJFBJMSA-N
MW1211.53 g/mol
LogP8.11
Rot. Bonds2

About (1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione

(1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione (PubChem CID 167568420) has the molecular formula C72H82N12O6 and a molecular weight of 1211.53 g/mol. Its IUPAC name is (1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione.

Molecular Properties

Compound Name(1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione
PubChem CID167568420
Molecular FormulaC72H82N12O6
Molecular Weight1211.53 g/mol
Exact Mass1210.65
IUPAC Name(1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione
SMILESCC1C(c2ccccc2)CC2NC(=O)c3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)/C=C/CN(C)CCCCCN1C2=O.CC1C(c2ccccc2)CC2NC(=O)c3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)CCCN(C)CCCCCN1C2=O
InChIInChI=1S/C36H42N6O3.C36H40N6O3/c2*1-23-28(25-11-5-3-6-12-25)18-30-34(44)42(23)15-8-4-7-13-41(2)14-9-10-24-16-29-32(38-21-24)40-35(45)36(29)19-26-17-27(33(43)39-30)22-37-31(26)20-36/h3,5-6,11-12,16-17,21-23,28,30H,4,7-10,13-15,18-20H2,1-2H3,(H,39,43)(H,38,40,45);3,5-6,9-12,16-17,21-23,28,30H,4,7-8,13-15,18-20H2,1-2H3,(H,39,43)(H,38,40,45)/b;10-9+/t2*23?,28?,30?,36-/m00/s1
InChIKeyFOUCUJSULGXTOF-BHQJFBJMSA-N
XLogP8.11
TPSA215.06 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.53
LogP ≤ 58.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione?
The IUPAC name of (1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione (CID 167568420) is (1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione.
What is the SMILES notation for (1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione?
The canonical SMILES for (1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione is CC1C(c2ccccc2)CC2NC(=O)c3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)/C=C/CN(C)CCCCCN1C2=O.CC1C(c2ccccc2)CC2NC(=O)c3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)CCCN(C)CCCCCN1C2=O.
What is the InChIKey of (1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione?
The InChIKey is FOUCUJSULGXTOF-BHQJFBJMSA-N. The full InChI is InChI=1S/C36H42N6O3.C36H40N6O3/c2*1-23-28(25-11-5-3-6-12-25)18-30-34(44)42(23)15-8-4-7-13-41(2)14-9-10-24-16-29-32(38-21-24)40-35(45)36(29)19-26-17-27(33(43)39-30)22-37-31(26)20-36/h3,5-6,11-12,16-17,21-23,28,30H,4,7-10,13-15,18-20H2,1-2H3,(H,39,43)(H,38,40,45);3,5-6,9-12,16-17,21-23,28,30H,4,7-8,13-15,18-20H2,1-2H3,(H,39,43)(H,38,40,45)/b;10-9+/t2*23?,28?,30?,36-/m00/s1.
What are the key properties of (1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione?
(1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione has a molecular weight of 1211.53 g/mol, XLogP of 8.11, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione is sourced from PubChem (CID 167568420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).