(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-9-[[2-[(3R)-3-fluoropyrrolidin-1-yl]acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C27H30F2N4O8 — CID 91158622

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-9-[[2-[(3R)-3-fluoropyrrolidin-1-yl]acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-9-[[2-[(3R)-3-fluoropyrrolidin-1-yl]acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91158622) has the molecular formula C27H30F2N4O8 and a molecular weight of 576.55 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-9-[[2-[(3R)-3-fluoropyrrolidin-1-yl]acetyl]amino]-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)-7-fluoro-9-[[2-[(3R)-3-fluoropyrrolidin-1-yl]acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91158622
• Molecular Formula: C27H30F2N4O8
• Molecular Weight: 576.55 g/mol
• Exact Mass: 576.20
• IUPAC Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-9-[[2-[(3R)-3-fluoropyrrolidin-1-yl]acetyl]amino]-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)c(NC(=O)CN5CC[C@@H](F)C5)cc(F)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C27H30F2N4O8/c1-32(2)20-13-6-10-5-12-14(29)7-15(31-16(34)9-33-4-3-11(28)8-33)21(35)18(12)22(36)17(10)24(38)27(13,41)25(39)19(23(20)37)26(30)40/h7,10-11,13,17,19-20,35,41H,3-6,8-9H2,1-2H3,(H2,30,40)(H,31,34)/t10-,11+,13-,17?,19?,20-,27-/m0/s1
• InChIKey: JYIFXRKBATZICJ-IBVCSKIGSA-N
• XLogP: -1.01
• TPSA: 187.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.55
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-9-[[2-[(3R)-3-fluoropyrrolidin-1-yl]acetyl]amino]-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)-7-fluoro-9-[[2-[(3R)-3-fluoropyrrolidin-1-yl]acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91158622) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-9-[[2-[(3R)-3-fluoropyrrolidin-1-yl]acetyl]amino]-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)-7-fluoro-9-[[2-[(3R)-3-fluoropyrrolidin-1-yl]acetyl]amino]-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)-7-fluoro-9-[[2-[(3R)-3-fluoropyrrolidin-1-yl]acetyl]amino]-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)c(NC(=O)CN5CC[C@@H](F)C5)cc(F)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-9-[[2-[(3R)-3-fluoropyrrolidin-1-yl]acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is JYIFXRKBATZICJ-IBVCSKIGSA-N. The full InChI is InChI=1S/C27H30F2N4O8/c1-32(2)20-13-6-10-5-12-14(29)7-15(31-16(34)9-33-4-3-11(28)8-33)21(35)18(12)22(36)17(10)24(38)27(13,41)25(39)19(23(20)37)26(30)40/h7,10-11,13,17,19-20,35,41H,3-6,8-9H2,1-2H3,(H2,30,40)(H,31,34)/t10-,11+,13-,17?,19?,20-,27-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-9-[[2-[(3R)-3-fluoropyrrolidin-1-yl]acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-9-[[2-[(3R)-3-fluoropyrrolidin-1-yl]acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 576.55 g/mol, XLogP of -1.01, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-9-[[2-[(3R)-3-fluoropyrrolidin-1-yl]acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91158622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).