(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C35H29N3O8S — CID 91306860

IUPAC(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC[C@H]1c2ccc(Nc3nc(-c4ccc(-c5ccccc5)cc4)cs3)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C35H29N3O8S/c1-15-19-11-12-21(37-34-38-22(14-47-34)18-9-7-17(8-10-18)16-5-3-2-4-6-16)29(41)25(19)30(42)27-24(15)28(40)20-13-23(39)26(33(36)45)31(43)35(20,46)32(27)44/h2-12,14-15,20,24,26-28,40-41,46H,13H2,1H3,(H2,36,45)(H,37,38)/t15-,20+,24+,26?,27?,28+,35+/m0/s1
InChIKeyYGDZDPOQFQKQAE-SFWCUWATSA-N
MW651.70 g/mol
LogP3.39
Rot. Bonds5

About (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91306860) has the molecular formula C35H29N3O8S and a molecular weight of 651.70 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91306860
Molecular FormulaC35H29N3O8S
Molecular Weight651.70 g/mol
Exact Mass651.17
IUPAC Name(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC[C@H]1c2ccc(Nc3nc(-c4ccc(-c5ccccc5)cc4)cs3)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C35H29N3O8S/c1-15-19-11-12-21(37-34-38-22(14-47-34)18-9-7-17(8-10-18)16-5-3-2-4-6-16)29(41)25(19)30(42)27-24(15)28(40)20-13-23(39)26(33(36)45)31(43)35(20,46)32(27)44/h2-12,14-15,20,24,26-28,40-41,46H,13H2,1H3,(H2,36,45)(H,37,38)/t15-,20+,24+,26?,27?,28+,35+/m0/s1
InChIKeyYGDZDPOQFQKQAE-SFWCUWATSA-N
XLogP3.39
TPSA196.98 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.70
LogP ≤ 53.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide 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 (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91306860) is (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C[C@H]1c2ccc(Nc3nc(-c4ccc(-c5ccccc5)cc4)cs3)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21.
What is the InChIKey of (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is YGDZDPOQFQKQAE-SFWCUWATSA-N. The full InChI is InChI=1S/C35H29N3O8S/c1-15-19-11-12-21(37-34-38-22(14-47-34)18-9-7-17(8-10-18)16-5-3-2-4-6-16)29(41)25(19)30(42)27-24(15)28(40)20-13-23(39)26(33(36)45)31(43)35(20,46)32(27)44/h2-12,14-15,20,24,26-28,40-41,46H,13H2,1H3,(H2,36,45)(H,37,38)/t15-,20+,24+,26?,27?,28+,35+/m0/s1.
What are the key properties of (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 651.70 g/mol, XLogP of 3.39, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91306860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).