(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[2-(2,2-dimethylpropylamino)propan-2-yl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H38FN3O7 — CID 123650003

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[2-(2,2-dimethylpropylamino)propan-2-yl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[2-(2,2-dimethylpropylamino)propan-2-yl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123650003) has the molecular formula C29H38FN3O7 and a molecular weight of 559.64 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[2-(2,2-dimethylpropylamino)propan-2-yl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[2-(2,2-dimethylpropylamino)propan-2-yl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123650003
• Molecular Formula: C29H38FN3O7
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.27
• IUPAC Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[2-(2,2-dimethylpropylamino)propan-2-yl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cc(C(C)(C)NCC(C)(C)C)c(F)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C29H38FN3O7/c1-27(2,3)11-32-28(4,5)14-10-16(34)18-13(20(14)30)8-12-9-15-21(33(6)7)23(36)19(26(31)39)25(38)29(15,40)24(37)17(12)22(18)35/h10,12,15,17,19,21,32,34,40H,8-9,11H2,1-7H3,(H2,31,39)/t12-,15-,17?,19?,21-,29-/m0/s1
• InChIKey: NZZRWGVORKGLMW-NYTPFDJHSA-N
• XLogP: 0.88
• TPSA: 167.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[2-(2,2-dimethylpropylamino)propan-2-yl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[2-(2,2-dimethylpropylamino)propan-2-yl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123650003) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[2-(2,2-dimethylpropylamino)propan-2-yl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[2-(2,2-dimethylpropylamino)propan-2-yl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[2-(2,2-dimethylpropylamino)propan-2-yl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cc(C(C)(C)NCC(C)(C)C)c(F)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[2-(2,2-dimethylpropylamino)propan-2-yl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is NZZRWGVORKGLMW-NYTPFDJHSA-N. The full InChI is InChI=1S/C29H38FN3O7/c1-27(2,3)11-32-28(4,5)14-10-16(34)18-13(20(14)30)8-12-9-15-21(33(6)7)23(36)19(26(31)39)25(38)29(15,40)24(37)17(12)22(18)35/h10,12,15,17,19,21,32,34,40H,8-9,11H2,1-7H3,(H2,31,39)/t12-,15-,17?,19?,21-,29-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[2-(2,2-dimethylpropylamino)propan-2-yl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[2-(2,2-dimethylpropylamino)propan-2-yl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 559.64 g/mol, XLogP of 0.88, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[2-(2,2-dimethylpropylamino)propan-2-yl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123650003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).