(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-(furan-3-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C31H35N3O8 — CID 91512708

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-(furan-3-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-(furan-3-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91512708) has the molecular formula C31H35N3O8 and a molecular weight of 577.63 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-(furan-3-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-(furan-3-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91512708
• Molecular Formula: C31H35N3O8
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.24
• IUPAC Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-(furan-3-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(piperidin-1-ylmethyl)-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(-c5ccoc5)cc(CN5CCCCC5)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C31H35N3O8/c1-33(2)24-20-12-16-10-18-17(13-34-7-4-3-5-8-34)11-19(15-6-9-42-14-15)25(35)22(18)26(36)21(16)28(38)31(20,41)29(39)23(27(24)37)30(32)40/h6,9,11,14,16,20-21,23-24,35,41H,3-5,7-8,10,12-13H2,1-2H3,(H2,32,40)/t16-,20-,21?,23?,24-,31-/m0/s1
• InChIKey: CJDAINXBFUVYJW-JWECMUPGSA-N
• XLogP: 1.11
• TPSA: 171.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	3
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)-4-(dimethylamino)-9-(furan-3-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-(furan-3-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91512708) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-(furan-3-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-(furan-3-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-(furan-3-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(piperidin-1-ylmethyl)-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(-c5ccoc5)cc(CN5CCCCC5)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-(furan-3-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is CJDAINXBFUVYJW-JWECMUPGSA-N. The full InChI is InChI=1S/C31H35N3O8/c1-33(2)24-20-12-16-10-18-17(13-34-7-4-3-5-8-34)11-19(15-6-9-42-14-15)25(35)22(18)26(36)21(16)28(38)31(20,41)29(39)23(27(24)37)30(32)40/h6,9,11,14,16,20-21,23-24,35,41H,3-5,7-8,10,12-13H2,1-2H3,(H2,32,40)/t16-,20-,21?,23?,24-,31-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-(furan-3-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-(furan-3-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 577.63 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-(furan-3-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91512708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).