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

C29H23N5O8 — CID 135928449

IUPAC(2S,6R,8S,12R)-13-acetyl-15-(2-hydroxyphenyl)-4,10-dimethyl-7-(4-nitrophenyl)-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([N+](=O)[O-])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/C29H23N5O8/c1-13(35)33-29-17(23(30-33)16-6-4-5-7-18(16)36)12-28(14-8-10-15(11-9-14)34(41)42,19-21(29)26(39)31(2)24(19)37)20-22(29)27(40)32(3)25(20)38/h4-12,19-22,36H,1-3H3/t19-,20+,21+,22-,28?,29?
InChIKeyNFRCWMFNUYWSBZ-OYOZMUCBSA-N
MW569.53 g/mol
LogP0.96
Rot. Bonds3

About (2S,6R,8S,12R)-13-acetyl-15-(2-hydroxyphenyl)-4,10-dimethyl-7-(4-nitrophenyl)-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-15-(2-hydroxyphenyl)-4,10-dimethyl-7-(4-nitrophenyl)-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 135928449) has the molecular formula C29H23N5O8 and a molecular weight of 569.53 g/mol. Its IUPAC name is (2S,6R,8S,12R)-13-acetyl-15-(2-hydroxyphenyl)-4,10-dimethyl-7-(4-nitrophenyl)-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-15-(2-hydroxyphenyl)-4,10-dimethyl-7-(4-nitrophenyl)-4,10,13,14-tetrazapentacyclo[5.5.5.01,16.02,6.08,12]heptadeca-14,16-diene-3,5,9,11-tetrone
PubChem CID135928449
Molecular FormulaC29H23N5O8
Molecular Weight569.53 g/mol
Exact Mass569.15
IUPAC Name(2S,6R,8S,12R)-13-acetyl-15-(2-hydroxyphenyl)-4,10-dimethyl-7-(4-nitrophenyl)-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([N+](=O)[O-])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/C29H23N5O8/c1-13(35)33-29-17(23(30-33)16-6-4-5-7-18(16)36)12-28(14-8-10-15(11-9-14)34(41)42,19-21(29)26(39)31(2)24(19)37)20-22(29)27(40)32(3)25(20)38/h4-12,19-22,36H,1-3H3/t19-,20+,21+,22-,28?,29?
InChIKeyNFRCWMFNUYWSBZ-OYOZMUCBSA-N
XLogP0.96
TPSA170.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.53
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,6R,8S,12R)-13-acetyl-15-(2-hydroxyphenyl)-4,10-dimethyl-7-(4-nitrophenyl)-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

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

Launch Full Analysis

Related Compounds

(5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione
CID 135414480
(5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione
CID 135928454

Frequently Asked Questions

What is the IUPAC name of (2S,6R,8S,12R)-13-acetyl-15-(2-hydroxyphenyl)-4,10-dimethyl-7-(4-nitrophenyl)-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-15-(2-hydroxyphenyl)-4,10-dimethyl-7-(4-nitrophenyl)-4,10,13,14-tetrazapentacyclo[5.5.5.01,16.02,6.08,12]heptadeca-14,16-diene-3,5,9,11-tetrone (CID 135928449) is (2S,6R,8S,12R)-13-acetyl-15-(2-hydroxyphenyl)-4,10-dimethyl-7-(4-nitrophenyl)-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-15-(2-hydroxyphenyl)-4,10-dimethyl-7-(4-nitrophenyl)-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-15-(2-hydroxyphenyl)-4,10-dimethyl-7-(4-nitrophenyl)-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([N+](=O)[O-])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-15-(2-hydroxyphenyl)-4,10-dimethyl-7-(4-nitrophenyl)-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 NFRCWMFNUYWSBZ-OYOZMUCBSA-N. The full InChI is InChI=1S/C29H23N5O8/c1-13(35)33-29-17(23(30-33)16-6-4-5-7-18(16)36)12-28(14-8-10-15(11-9-14)34(41)42,19-21(29)26(39)31(2)24(19)37)20-22(29)27(40)32(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-15-(2-hydroxyphenyl)-4,10-dimethyl-7-(4-nitrophenyl)-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-15-(2-hydroxyphenyl)-4,10-dimethyl-7-(4-nitrophenyl)-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 569.53 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,8S,12R)-13-acetyl-15-(2-hydroxyphenyl)-4,10-dimethyl-7-(4-nitrophenyl)-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 135928449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).