(4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(thian-4-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H41N3O7S — CID 153022566

About (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(thian-4-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(thian-4-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 153022566) has the molecular formula C31H41N3O7S and a molecular weight of 599.75 g/mol. Its IUPAC name is (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(thian-4-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(thian-4-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 153022566
• Molecular Formula: C31H41N3O7S
• Molecular Weight: 599.75 g/mol
• Exact Mass: 599.27
• IUPAC Name: (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(thian-4-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(CCCC2CCSCC2)c(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C31H41N3O7S/c1-33(2)20-14-16(7-5-6-15-8-10-42-11-9-15)25(35)22-18(20)12-17-13-19-24(34(3)4)27(37)23(30(32)40)29(39)31(19,41)28(38)21(17)26(22)36/h14-15,17,19,24,35-36,39,41H,5-13H2,1-4H3,(H2,32,40)/t17-,19-,24?,31-/m0/s1
• InChIKey: MBBGEZPSCFJQIK-AGNPFIICSA-N
• XLogP: 2.50
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.75
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(thian-4-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(thian-4-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 153022566) is (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(thian-4-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(thian-4-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(thian-4-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CCCC2CCSCC2)c(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(thian-4-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is MBBGEZPSCFJQIK-AGNPFIICSA-N. The full InChI is InChI=1S/C31H41N3O7S/c1-33(2)20-14-16(7-5-6-15-8-10-42-11-9-15)25(35)22-18(20)12-17-13-19-24(34(3)4)27(37)23(30(32)40)29(39)31(19,41)28(38)21(17)26(22)36/h14-15,17,19,24,35-36,39,41H,5-13H2,1-4H3,(H2,32,40)/t17-,19-,24?,31-/m0/s1.

What are the key properties of (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(thian-4-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(thian-4-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 599.75 g/mol, XLogP of 2.50, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(thian-4-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 153022566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).