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

C26H29F2N3O7 — CID 91181005

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

(4S,4aS,5aR,12aS)-7-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91181005) has the molecular formula C26H29F2N3O7 and a molecular weight of 533.53 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-7-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(dimethylamino)-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)-7-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91181005
• Molecular Formula: C26H29F2N3O7
• Molecular Weight: 533.53 g/mol
• Exact Mass: 533.20
• IUPAC Name: (4S,4aS,5aR,12aS)-7-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(dimethylamino)-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)ccc(CN5CCC(F)(F)C5)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C26H29F2N3O7/c1-30(2)19-14-8-12-7-13-11(9-31-6-5-25(27,28)10-31)3-4-15(32)17(13)20(33)16(12)22(35)26(14,38)23(36)18(21(19)34)24(29)37/h3-4,12,14,16,18-19,32,38H,5-10H2,1-2H3,(H2,29,37)/t12-,14-,16?,18?,19-,26-/m0/s1
• InChIKey: BJCIMENPLUOCID-RJLBSDLLSA-N
• XLogP: -0.29
• TPSA: 158.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.53
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	3
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)-7-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(dimethylamino)-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)-7-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91181005) is (4S,4aS,5aR,12aS)-7-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(dimethylamino)-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)-7-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(dimethylamino)-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)-7-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(dimethylamino)-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)ccc(CN5CCC(F)(F)C5)c4C[C@H]3C[C@@H]12.

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

The InChIKey is BJCIMENPLUOCID-RJLBSDLLSA-N. The full InChI is InChI=1S/C26H29F2N3O7/c1-30(2)19-14-8-12-7-13-11(9-31-6-5-25(27,28)10-31)3-4-15(32)17(13)20(33)16(12)22(35)26(14,38)23(36)18(21(19)34)24(29)37/h3-4,12,14,16,18-19,32,38H,5-10H2,1-2H3,(H2,29,37)/t12-,14-,16?,18?,19-,26-/m0/s1.

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

(4S,4aS,5aR,12aS)-7-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 533.53 g/mol, XLogP of -0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-7-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91181005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).