(1S,4aR,11aR,12aS)-3-acetyl-8-(6-azaspiro[2.5]octan-6-ylmethyl)-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

C32H41N3O7 — CID 90244569

About (1S,4aR,11aR,12aS)-3-acetyl-8-(6-azaspiro[2.5]octan-6-ylmethyl)-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

(1S,4aR,11aR,12aS)-3-acetyl-8-(6-azaspiro[2.5]octan-6-ylmethyl)-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (PubChem CID 90244569) has the molecular formula C32H41N3O7 and a molecular weight of 579.69 g/mol. Its IUPAC name is (1S,4aR,11aR,12aS)-3-acetyl-8-(6-azaspiro[2.5]octan-6-ylmethyl)-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

Molecular Properties

• Compound Name: (1S,4aR,11aR,12aS)-3-acetyl-8-(6-azaspiro[2.5]octan-6-ylmethyl)-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
• PubChem CID: 90244569
• Molecular Formula: C32H41N3O7
• Molecular Weight: 579.69 g/mol
• Exact Mass: 579.29
• IUPAC Name: (1S,4aR,11aR,12aS)-3-acetyl-8-(6-azaspiro[2.5]octan-6-ylmethyl)-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
• SMILES: CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CN5CCC6(CC5)CC6)cc(N(C)C)c4C[C@H]3C[C@H]2[C@H](N(C)C)C1=O
• InChI: InChI=1S/C32H41N3O7/c1-16(36)22-28(39)25(34(4)5)20-13-17-12-19-21(33(2)3)14-18(15-35-10-8-31(6-7-31)9-11-35)26(37)24(19)27(38)23(17)30(41)32(20,42)29(22)40/h14,17,20,25,37-38,40,42H,6-13,15H2,1-5H3/t17-,20-,25-,32+/m0/s1
• InChIKey: RLIYLLJFSHTRQW-DKJPXOPMSA-N
• XLogP: 2.51
• TPSA: 141.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.69
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,11aR,12aS)-3-acetyl-8-(6-azaspiro[2.5]octan-6-ylmethyl)-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

The IUPAC name of (1S,4aR,11aR,12aS)-3-acetyl-8-(6-azaspiro[2.5]octan-6-ylmethyl)-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (CID 90244569) is (1S,4aR,11aR,12aS)-3-acetyl-8-(6-azaspiro[2.5]octan-6-ylmethyl)-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

What is the SMILES notation for (1S,4aR,11aR,12aS)-3-acetyl-8-(6-azaspiro[2.5]octan-6-ylmethyl)-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

The canonical SMILES for (1S,4aR,11aR,12aS)-3-acetyl-8-(6-azaspiro[2.5]octan-6-ylmethyl)-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CN5CCC6(CC5)CC6)cc(N(C)C)c4C[C@H]3C[C@H]2[C@H](N(C)C)C1=O.

What is the InChIKey of (1S,4aR,11aR,12aS)-3-acetyl-8-(6-azaspiro[2.5]octan-6-ylmethyl)-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

The InChIKey is RLIYLLJFSHTRQW-DKJPXOPMSA-N. The full InChI is InChI=1S/C32H41N3O7/c1-16(36)22-28(39)25(34(4)5)20-13-17-12-19-21(33(2)3)14-18(15-35-10-8-31(6-7-31)9-11-35)26(37)24(19)27(38)23(17)30(41)32(20,42)29(22)40/h14,17,20,25,37-38,40,42H,6-13,15H2,1-5H3/t17-,20-,25-,32+/m0/s1.

What are the key properties of (1S,4aR,11aR,12aS)-3-acetyl-8-(6-azaspiro[2.5]octan-6-ylmethyl)-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

(1S,4aR,11aR,12aS)-3-acetyl-8-(6-azaspiro[2.5]octan-6-ylmethyl)-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione has a molecular weight of 579.69 g/mol, XLogP of 2.51, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4aR,11aR,12aS)-3-acetyl-8-(6-azaspiro[2.5]octan-6-ylmethyl)-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is sourced from PubChem (CID 90244569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).