(4S,4aR,5S,5aR,6R,12aS)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H38F2N4O8 — CID 91297265

About (4S,4aR,5S,5aR,6R,12aS)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aR,5S,5aR,6R,12aS)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91297265) has the molecular formula C30H38F2N4O8 and a molecular weight of 620.65 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6R,12aS)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aR,5S,5aR,6R,12aS)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91297265
• Molecular Formula: C30H38F2N4O8
• Molecular Weight: 620.65 g/mol
• Exact Mass: 620.27
• IUPAC Name: (4S,4aR,5S,5aR,6R,12aS)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: C[C@H]1c2c(N(C)C)cc(CN3CCC(F)(F)CC3)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
• InChI: InChI=1S/C30H38F2N4O8/c1-12-15-14(34(2)3)10-13(11-36-8-6-29(31,32)7-9-36)22(37)17(15)23(38)18-16(12)24(39)20-21(35(4)5)25(40)19(28(33)43)27(42)30(20,44)26(18)41/h10,12,16,18-21,24,37,39,44H,6-9,11H2,1-5H3,(H2,33,43)/t12-,16+,18?,19?,20+,21-,24-,30-/m0/s1
• InChIKey: OBKGISMEGQVZKS-NSRFPALXSA-N
• XLogP: -0.30
• TPSA: 181.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.65
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR,6R,12aS)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aR,5S,5aR,6R,12aS)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91297265) is (4S,4aR,5S,5aR,6R,12aS)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aR,5S,5aR,6R,12aS)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aR,5S,5aR,6R,12aS)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C[C@H]1c2c(N(C)C)cc(CN3CCC(F)(F)CC3)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.

What is the InChIKey of (4S,4aR,5S,5aR,6R,12aS)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is OBKGISMEGQVZKS-NSRFPALXSA-N. The full InChI is InChI=1S/C30H38F2N4O8/c1-12-15-14(34(2)3)10-13(11-36-8-6-29(31,32)7-9-36)22(37)17(15)23(38)18-16(12)24(39)20-21(35(4)5)25(40)19(28(33)43)27(42)30(20,44)26(18)41/h10,12,16,18-21,24,37,39,44H,6-9,11H2,1-5H3,(H2,33,43)/t12-,16+,18?,19?,20+,21-,24-,30-/m0/s1.

What are the key properties of (4S,4aR,5S,5aR,6R,12aS)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aR,5S,5aR,6R,12aS)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 620.65 g/mol, XLogP of -0.30, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,5S,5aR,6R,12aS)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91297265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).