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

C28H33FN4O8 — CID 123897064

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

(4S,4aS,5aR,12aS)-8-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123897064) has the molecular formula C28H33FN4O8 and a molecular weight of 572.59 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-8-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]-4-(dimethylamino)-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)-8-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123897064
• Molecular Formula: C28H33FN4O8
• Molecular Weight: 572.59 g/mol
• Exact Mass: 572.23
• IUPAC Name: (4S,4aS,5aR,12aS)-8-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC(=O)N[C@H]1CCN(Cc2cc(O)c3c(c2F)C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)C1
• InChI: InChI=1S/C28H33FN4O8/c1-11(34)31-14-4-5-33(10-14)9-13-8-17(35)19-15(21(13)29)6-12-7-16-22(32(2)3)24(37)20(27(30)40)26(39)28(16,41)25(38)18(12)23(19)36/h8,12,14,16,18,20,22,35,41H,4-7,9-10H2,1-3H3,(H2,30,40)(H,31,34)/t12-,14-,16-,18?,20?,22-,28-/m0/s1
• InChIKey: VXDDVASROJSCFT-AZOOASDWSA-N
• XLogP: -1.28
• 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	572.59
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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)-8-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]-4-(dimethylamino)-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)-8-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123897064) is (4S,4aS,5aR,12aS)-8-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]-4-(dimethylamino)-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)-8-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]-4-(dimethylamino)-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)-8-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(=O)N[C@H]1CCN(Cc2cc(O)c3c(c2F)C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)C1.

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

The InChIKey is VXDDVASROJSCFT-AZOOASDWSA-N. The full InChI is InChI=1S/C28H33FN4O8/c1-11(34)31-14-4-5-33(10-14)9-13-8-17(35)19-15(21(13)29)6-12-7-16-22(32(2)3)24(37)20(27(30)40)26(39)28(16,41)25(38)18(12)23(19)36/h8,12,14,16,18,20,22,35,41H,4-7,9-10H2,1-3H3,(H2,30,40)(H,31,34)/t12-,14-,16-,18?,20?,22-,28-/m0/s1.

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

(4S,4aS,5aR,12aS)-8-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 572.59 g/mol, XLogP of -1.28, 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)-8-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123897064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).