(2S,6R,8S,12R)-13-acetyl-7-(4-chlorophenyl)-15-(2-hydroxyphenyl)-4,10-dimethyl-4,10,13,14-tetrazapentacyclo[5.5.5.01,16.02,6.08,12]heptadeca-14,16-diene-3,5,9,11-tetrone

C29H23ClN4O6 — CID 135928441

IUPAC(2S,6R,8S,12R)-13-acetyl-7-(4-chlorophenyl)-15-(2-hydroxyphenyl)-4,10-dimethyl-4,10,13,14-tetrazapentacyclo[5.5.5.01,16.02,6.08,12]heptadeca-14,16-diene-3,5,9,11-tetrone
SMILESCC(=O)N1N=C(c2ccccc2O)C2=CC3(c4ccc(Cl)cc4)[C@@H]4C(=O)N(C)C(=O)[C@@H]4C21[C@@H]1C(=O)N(C)C(=O)[C@@H]13
InChIInChI=1S/C29H23ClN4O6/c1-13(35)34-29-17(23(31-34)16-6-4-5-7-18(16)36)12-28(14-8-10-15(30)11-9-14,19-21(29)26(39)32(2)24(19)37)20-22(29)27(40)33(3)25(20)38/h4-12,19-22,36H,1-3H3/t19-,20+,21+,22-,28?,29?
InChIKeyBNCLAEQYKJQYAE-OYOZMUCBSA-N
MW558.98 g/mol
LogP1.70
Rot. Bonds2

About (2S,6R,8S,12R)-13-acetyl-7-(4-chlorophenyl)-15-(2-hydroxyphenyl)-4,10-dimethyl-4,10,13,14-tetrazapentacyclo[5.5.5.01,16.02,6.08,12]heptadeca-14,16-diene-3,5,9,11-tetrone

(2S,6R,8S,12R)-13-acetyl-7-(4-chlorophenyl)-15-(2-hydroxyphenyl)-4,10-dimethyl-4,10,13,14-tetrazapentacyclo[5.5.5.01,16.02,6.08,12]heptadeca-14,16-diene-3,5,9,11-tetrone (PubChem CID 135928441) has the molecular formula C29H23ClN4O6 and a molecular weight of 558.98 g/mol. Its IUPAC name is (2S,6R,8S,12R)-13-acetyl-7-(4-chlorophenyl)-15-(2-hydroxyphenyl)-4,10-dimethyl-4,10,13,14-tetrazapentacyclo[5.5.5.01,16.02,6.08,12]heptadeca-14,16-diene-3,5,9,11-tetrone.

Molecular Properties

Compound Name(2S,6R,8S,12R)-13-acetyl-7-(4-chlorophenyl)-15-(2-hydroxyphenyl)-4,10-dimethyl-4,10,13,14-tetrazapentacyclo[5.5.5.01,16.02,6.08,12]heptadeca-14,16-diene-3,5,9,11-tetrone
PubChem CID135928441
Molecular FormulaC29H23ClN4O6
Molecular Weight558.98 g/mol
Exact Mass558.13
IUPAC Name(2S,6R,8S,12R)-13-acetyl-7-(4-chlorophenyl)-15-(2-hydroxyphenyl)-4,10-dimethyl-4,10,13,14-tetrazapentacyclo[5.5.5.01,16.02,6.08,12]heptadeca-14,16-diene-3,5,9,11-tetrone
SMILESCC(=O)N1N=C(c2ccccc2O)C2=CC3(c4ccc(Cl)cc4)[C@@H]4C(=O)N(C)C(=O)[C@@H]4C21[C@@H]1C(=O)N(C)C(=O)[C@@H]13
InChIInChI=1S/C29H23ClN4O6/c1-13(35)34-29-17(23(31-34)16-6-4-5-7-18(16)36)12-28(14-8-10-15(30)11-9-14,19-21(29)26(39)32(2)24(19)37)20-22(29)27(40)33(3)25(20)38/h4-12,19-22,36H,1-3H3/t19-,20+,21+,22-,28?,29?
InChIKeyBNCLAEQYKJQYAE-OYOZMUCBSA-N
XLogP1.70
TPSA127.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.98
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S,6R,8S,12R)-13-acetyl-7-(4-chlorophenyl)-15-(2-hydroxyphenyl)-4,10-dimethyl-4,10,13,14-tetrazapentacyclo[5.5.5.01,16.02,6.08,12]heptadeca-14,16-diene-3,5,9,11-tetrone with MolForge

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Related Compounds

(5S,5aS,8aS,8bS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione
CID 135489367
(5R,5aS,8aS,8bS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione
CID 136801088

Frequently Asked Questions

What is the IUPAC name of (2S,6R,8S,12R)-13-acetyl-7-(4-chlorophenyl)-15-(2-hydroxyphenyl)-4,10-dimethyl-4,10,13,14-tetrazapentacyclo[5.5.5.01,16.02,6.08,12]heptadeca-14,16-diene-3,5,9,11-tetrone?
The IUPAC name of (2S,6R,8S,12R)-13-acetyl-7-(4-chlorophenyl)-15-(2-hydroxyphenyl)-4,10-dimethyl-4,10,13,14-tetrazapentacyclo[5.5.5.01,16.02,6.08,12]heptadeca-14,16-diene-3,5,9,11-tetrone (CID 135928441) is (2S,6R,8S,12R)-13-acetyl-7-(4-chlorophenyl)-15-(2-hydroxyphenyl)-4,10-dimethyl-4,10,13,14-tetrazapentacyclo[5.5.5.01,16.02,6.08,12]heptadeca-14,16-diene-3,5,9,11-tetrone.
What is the SMILES notation for (2S,6R,8S,12R)-13-acetyl-7-(4-chlorophenyl)-15-(2-hydroxyphenyl)-4,10-dimethyl-4,10,13,14-tetrazapentacyclo[5.5.5.01,16.02,6.08,12]heptadeca-14,16-diene-3,5,9,11-tetrone?
The canonical SMILES for (2S,6R,8S,12R)-13-acetyl-7-(4-chlorophenyl)-15-(2-hydroxyphenyl)-4,10-dimethyl-4,10,13,14-tetrazapentacyclo[5.5.5.01,16.02,6.08,12]heptadeca-14,16-diene-3,5,9,11-tetrone is CC(=O)N1N=C(c2ccccc2O)C2=CC3(c4ccc(Cl)cc4)[C@@H]4C(=O)N(C)C(=O)[C@@H]4C21[C@@H]1C(=O)N(C)C(=O)[C@@H]13.
What is the InChIKey of (2S,6R,8S,12R)-13-acetyl-7-(4-chlorophenyl)-15-(2-hydroxyphenyl)-4,10-dimethyl-4,10,13,14-tetrazapentacyclo[5.5.5.01,16.02,6.08,12]heptadeca-14,16-diene-3,5,9,11-tetrone?
The InChIKey is BNCLAEQYKJQYAE-OYOZMUCBSA-N. The full InChI is InChI=1S/C29H23ClN4O6/c1-13(35)34-29-17(23(31-34)16-6-4-5-7-18(16)36)12-28(14-8-10-15(30)11-9-14,19-21(29)26(39)32(2)24(19)37)20-22(29)27(40)33(3)25(20)38/h4-12,19-22,36H,1-3H3/t19-,20+,21+,22-,28?,29?.
What are the key properties of (2S,6R,8S,12R)-13-acetyl-7-(4-chlorophenyl)-15-(2-hydroxyphenyl)-4,10-dimethyl-4,10,13,14-tetrazapentacyclo[5.5.5.01,16.02,6.08,12]heptadeca-14,16-diene-3,5,9,11-tetrone?
(2S,6R,8S,12R)-13-acetyl-7-(4-chlorophenyl)-15-(2-hydroxyphenyl)-4,10-dimethyl-4,10,13,14-tetrazapentacyclo[5.5.5.01,16.02,6.08,12]heptadeca-14,16-diene-3,5,9,11-tetrone has a molecular weight of 558.98 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,8S,12R)-13-acetyl-7-(4-chlorophenyl)-15-(2-hydroxyphenyl)-4,10-dimethyl-4,10,13,14-tetrazapentacyclo[5.5.5.01,16.02,6.08,12]heptadeca-14,16-diene-3,5,9,11-tetrone is sourced from PubChem (CID 135928441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).